N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-3-(pyridin-3-yl)propanamide

• ChemBase编号: 552966
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: n1c(n(c2c1cc(cc2)CNC(=O)CCc1cnccc1)C)C
• Canonical SMILES: O=C(CCc1cccnc1)NCc1ccc2c(c1)nc(n2C)C
• InChI: InChI=1S/C18H20N4O/c1-13-21-16-10-15(5-7-17(16)22(13)2)12-20-18(23)8-6-14-4-3-9-19-11-14/h3-5,7,9-11H,6,8,12H2,1-2H3,(H,20,23)
• InChIKey: WKTIIWXPGCXLTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-3-(pyridin-3-yl)propanamide
• IUPAC传统名: N-[(1,2-dimethyl-1,3-benzodiazol-5-yl)methyl]-3-(pyridin-3-yl)propanamide
• 别名: N-[(1,2-dimethyl-1H-benzimidazol-5-yl)methyl]-3-pyridin-3-ylpropanamide

理论计算性质

JChem

• Acid pKa: 15.416459
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.86116153
• LogD (pH = 7.4): 1.5888202
• Log P: 1.6120958
• 摩尔折射率: 89.3891 cm^3
• 极化性: 35.445892 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.14
• LOG S: -1.12
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5