2-(hydroxymethyl)-N-[2-(2-propoxyphenyl)ethyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 499870
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: n1c([nH]c2c1cc(C(=O)NCCc1c(OCCC)cccc1)cc2)CO
• Canonical SMILES: CCCOc1ccccc1CCNC(=O)c1ccc2c(c1)nc([nH]2)CO
• InChI: InChI=1S/C20H23N3O3/c1-2-11-26-18-6-4-3-5-14(18)9-10-21-20(25)15-7-8-16-17(12-15)23-19(13-24)22-16/h3-8,12,24H,2,9-11,13H2,1H3,(H,21,25)(H,22,23)
• InChIKey: WDGWZQGJMPXOAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(hydroxymethyl)-N-[2-(2-propoxyphenyl)ethyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-(hydroxymethyl)-N-[2-(2-propoxyphenyl)ethyl]-1H-1,3-benzodiazole-5-carboxamide
• 别名: 2-(hydroxymethyl)-N-[2-(2-propoxyphenyl)ethyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.705022
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.3624706
• LogD (pH = 7.4): 2.374089
• Log P: 2.3744304
• 摩尔折射率: 100.1899 cm^3
• 极化性: 39.41362 Å^3
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.3
• LOG S: -3.74
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 8