2-(hydroxymethyl)-N-{[4-(methylsulfanyl)phenyl]methyl}-N-propyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 706344
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: n1c([nH]c2c1cc(C(=O)N(Cc1ccc(SC)cc1)CCC)cc2)CO
• Canonical SMILES: CCCN(C(=O)c1ccc2c(c1)nc([nH]2)CO)Cc1ccc(cc1)SC
• InChI: InChI=1S/C20H23N3O2S/c1-3-10-23(12-14-4-7-16(26-2)8-5-14)20(25)15-6-9-17-18(11-15)22-19(13-24)21-17/h4-9,11,24H,3,10,12-13H2,1-2H3,(H,21,22)
• InChIKey: KRJIQDHWELAUDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(hydroxymethyl)-N-{[4-(methylsulfanyl)phenyl]methyl}-N-propyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-(hydroxymethyl)-N-{[4-(methylsulfanyl)phenyl]methyl}-N-propyl-1H-1,3-benzodiazole-5-carboxamide
• 别名: 2-(hydroxymethyl)-N-[4-(methylthio)benzyl]-N-propyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.691342
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0839002
• LogD (pH = 7.4): 3.0949929
• Log P: 3.0953338
• 摩尔折射率: 106.6273 cm^3
• 极化性: 41.78564 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.78
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 7