N-[3-methyl-1-(pyridin-3-yl)butyl]-3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanamide

• ChemBase编号: 778498
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)NC(c1cnccc1)CC(C)C
• Canonical SMILES: CC(CC(c1cccnc1)NC(=O)CCn1c(=O)[nH]c2c1cccc2)C
• InChI: InChI=1S/C20H24N4O2/c1-14(2)12-17(15-6-5-10-21-13-15)22-19(25)9-11-24-18-8-4-3-7-16(18)23-20(24)26/h3-8,10,13-14,17H,9,11-12H2,1-2H3,(H,22,25)(H,23,26)
• InChIKey: JPIJENINOKUJDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-methyl-1-(pyridin-3-yl)butyl]-3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanamide
• IUPAC传统名: N-[3-methyl-1-(pyridin-3-yl)butyl]-3-(2-oxo-3H-1,3-benzodiazol-1-yl)propanamide
• 别名: N-(3-methyl-1-pyridin-3-ylbutyl)-3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.910751
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.430818
• LogD (pH = 7.4): 2.4986665
• Log P: 2.499624
• 摩尔折射率: 101.1617 cm^3
• 极化性: 38.39199 Å^3
• 极化表面积: 74.33 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: 1.95
• LOG S: -2.13
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 7