N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide

• ChemBase编号: 357551
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: n1(c(=O)cccc1C)CCC(=O)NCCc1nc2c([nH]1)cccc2
• Canonical SMILES: O=C(CCn1c(C)cccc1=O)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H20N4O2/c1-13-5-4-8-18(24)22(13)12-10-17(23)19-11-9-16-20-14-6-2-3-7-15(14)21-16/h2-8H,9-12H2,1H3,(H,19,23)(H,20,21)
• InChIKey: MGRKWMPYDHNCRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide
• IUPAC传统名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-3-(2-methyl-6-oxopyridin-1-yl)propanamide
• 别名: N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(6-methyl-2-oxopyridin-1(2H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.80575
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.66854274
• LogD (pH = 7.4): 0.8914048
• Log P: 0.8952507
• 摩尔折射率: 93.8135 cm^3
• 极化性: 36.10546 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.03
• LOG S: -2.44
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 6