2-[4-(Benzyloxy)phenyl]-5-n-butyl-2,4-dihydro-4-[[2'-(N-trityltetrazol-5-yl)biphenyl-4-yl]-methyl]-3H-1,2,4-triazol-3-one (HCID 19939373)

基本情報

標準SMILES: CCCCc1nn(-c2ccc(OCc3ccccc3)cc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIKey: AASYJHHUHKWDHR-UHFFFAOYSA-N
分子式: C52H45N7O2
平均分子量: 800 g/mol

名称と識別子

優先名称: 2-[4-(Benzyloxy)phenyl]-5-n-butyl-2,4-dihydro-4-[[2'-(N-trityltetrazol-5-yl)biphenyl-4-yl]-methyl]-3H-1,2,4-triazol-3-one
IUPAC: 5-butyl-2-(4-phenylmethoxyphenyl)-4-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one

名称と別名

SCHEMBL9141844AASYJHHUHKWDHR-UHFFFAOYSA-N2-[4-(Benzyloxy)phenyl]-5-n-butyl-2,4-dihydro-4-[[2'-(N-trityltetrazol-5-yl)biphenyl-4-yl]-methyl]-3H-1,2,4-triazol-3-one2-[4-(benzyloxy)phenyl]-5-n-butyl-2,4-dihydro-4-[[2'-(N-trityltetrazol-5-yl)biphenyl-4-yl]methyl]-3H-1,2,4-triazol-3-one

データベース識別子

PubChem CID: 19939373

物性

構造計算による物性

XLogP: 11.2
極性表面積: 88.7 Å²
水素結合供与体数: 0
水素結合受容体数: 6
回転可能結合数: 15
重原子数: 61
形式電荷: 0
複雑度: 1,320

化合物ノート

読み込み中…