CAS 144690-92-6 Tritylolmesartan medoxomil (HCID 19036162)

基本情報

CAS: 144690-92-6
標準SMILES: CCCc1nc(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIKey: IJOPLMOXIPGJIJ-UHFFFAOYSA-N
分子式: C48H44N6O6
平均分子量: 800.9 g/mol
単同位体質量: 800.33223313

名称と識別子

優先名称: Tritylolmesartan medoxomil
IUPAC: (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
現地名: トリチルオルメサルタンメドキソミル
英語名: Trityl olmesartan
分子式: C48H44N6O6
分子量: 800.9

名称と別名

144690-92-6Tritylolmesartan medoxomilTrityl olmesartanN1-Tritylolmesartan medoxomilUNII-8591TIT3608591TIT360DTXSID70162785EC 604-437-3(5-Methyl-2-oxo-1,3-dioxol-4-yl)methyl 4-(2-hydroxypropan-2-yl)-2-propyl-1-((2'-(1-trityl-1H-tetrazol-5-yl)biphenyl-4-yl)methyl)-1H-imidazole-5-carboxylate1H-Imidazole-5-carboxylic acid, 4-(1-hydroxy-1-methylethyl)-2-propyl-1-((2'-(1-(triphenylmethyl)-1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-, (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl ester1H-Imidazole-5-carboxylic acid, 4-(1-hydroxy-1-methylethyl)-2-propyl-1-[[2'-[1-(triphenylmethyl)-1H-tetrazol-5-yl][1,1'-biphenyl]-4-yl]methyl]-, (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl ester(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 4-(2-hydroxypropan-2-yl)-2-propyl-1-{[2'-(1-trityl-1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1H-imidazole-5-carboxylate

名称をさらに表示

トリチルオルメサルタンメドキソミルAtilaFolusenOMSTint-GOlMesartan tritylTrithyl Olmesartan

物性

構造計算による物性

XLogP: 8.7
極性表面積: 143 Å²
水素結合供与体数: 1
水素結合受容体数: 10
回転可能結合数: 15
重原子数: 60
形式電荷: 0
複雑度: 1,420

物理化学的性質

融点: 104 · 104-106°C
沸点: 960 · 960.0±75.0 °C(Predicted)
比重(密度): 1.26 · 1.26±0.1 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: 1 mg/ml,DMSO: · DMF: 1 mg/ml,DMSO: 1 mg/ml
酸解離定数(Pka): 13.21 · 13.21±0.29(Predicted)
外見: A solid
InChIKey: IJOPLMOXIPGJIJ-UHFFFAOYSA-N
SMILES: C1(CCC)N(CC2=CC=C(C3=CC=CC=C3C3N(C(C4=CC=CC=C4)(C4=CC=CC=C4)C4=CC=CC=C4)N=NN=3)C=C2)C(C(OCC2=C(C)OC(=O)O2)=O)=C(C(O)(C)C)N=1
CAS データベース: 144690 · 144690-92-6(CAS DataBase Reference)