Phenyl 5-tert-butylisoxazol-3-ylcarbamate

HCID 13489605CAS 81479-48-3

基本情報

標準SMILES: CC(C)(C)c1cc(NC(=O)Oc2ccccc2)no1
InChIKey: FGUDMROYDQCCNY-UHFFFAOYSA-N
分子式: C14H16N2O3
平均分子量: 260.29 g/mol
単同位体質量: 260.11609237

名称と識別子

優先名称: Phenyl 5-tert-butylisoxazol-3-ylcarbamate
IUPAC: phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate
英語名: (5-tert-butyl-isoxazol-3-yl)-carbaMic acid phenyl ester, (5-tert-butylisoxazol-3-yl)carbaMic acid phenyl ester
分子式: C14H16N2O3
分子量: 260.29

名称と別名

81479-48-3phenyl (5-(tert-butyl)isoxazol-3-yl)carbamatePhenyl 5-tert-butylisoxazol-3-ylcarbamatePHENYL N-(5-TERT-BUTYL-1,2-OXAZOL-3-YL)CARBAMATEPhenyl [5-(tert-Butyl)isoxazol-3-yl]carbamatePhenyl (5-tert-butylisoxazol-3-yl)carbamateSCHEMBL769541DTXSID20542058FGUDMROYDQCCNY-UHFFFAOYSA-NMFCD26394853AKOS030572811SY518988

名称をさらに表示

Carbamic acid,N-[5-(1,1-dimethylethyl)-3-isoxazolyl]-, phenyl ester(5-tert-butyl-isoxazol-3-yl)-carbaMic acid phenyl ester, (5-tert-butylisoxazol-3-yl)carbaMic acid phenyl ester

DB-321372phenyl(5-tert-butylisoxazol-3-yl)carbamateG73868F553945Phenyl (5-tert-butyl-1,2-oxazol-3-yl)carbamate(5-t-butyl-isoxazol-3-yl)-carbamic acid phenyl ester(5-tert-butylisoxazol-3-yl)carbamic acid phenyl ester(5-tert-butyl-isoxazol-3-yl)-carbamic acid phenyl ester

データベース識別子

CAS: 81479-48-3
PubChem CID: 13489605
DTXSID: DTXSID20542058

物性

構造計算による物性

XLogP: 3.5
極性表面積: 64.4 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 4
重原子数: 19
形式電荷: 0
複雑度: 308

物理化学的性質

沸点: 362.9 · 362.9±34.0 °C(Predicted)
比重(密度): 1.198 · 1.198±0.06 g/cm3(Predicted)
貯蔵温度: Store at room temperature
酸解離定数(Pka): 11.38 · 11.38±0.70(Predicted)
InChI: InChI=1S/C14H16N2O3/c1-14(2,3)11-9-12(16-19-11)15-13(17)18-10-7-5-4-6-8-10/h4-9H,1-3H3,(H,15,16,17)
InChIKey: FGUDMROYDQCCNY-UHFFFAOYSA-N
SMILES: C(OC1=CC=CC=C1)(=O)NC1C=C(C(C)(C)C)ON=1