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

• ChemBase编号: 338931
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: n1c([nH]c2c1cc(C(=O)NCc1cc(OCCC)ccc1)cc2)CO
• Canonical SMILES: CCCOc1cccc(c1)CNC(=O)c1ccc2c(c1)nc([nH]2)CO
• InChI: InChI=1S/C19H21N3O3/c1-2-8-25-15-5-3-4-13(9-15)11-20-19(24)14-6-7-16-17(10-14)22-18(12-23)21-16/h3-7,9-10,23H,2,8,11-12H2,1H3,(H,20,24)(H,21,22)
• InChIKey: RWSNIMWVFRVEEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.702746
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.0738955
• LogD (pH = 7.4): 2.0854278
• Log P: 2.0857692
• 摩尔折射率: 95.4349 cm^3
• 极化性: 37.568676 Å^3
• 极化表面积: 87.24 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: 4
• 质子供体: 3
• Log P: 2.38
• LOG S: -3.71
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 7