N-ethyl-2-(2-propyl-1H-1,3-benzodiazol-1-yl)-N-(pyridin-4-ylmethyl)propanamide

• ChemBase编号: 626913
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: n1(c(nc2c1cccc2)CCC)C(C(=O)N(Cc1ccncc1)CC)C
• Canonical SMILES: CCCc1nc2c(n1C(C(=O)N(Cc1ccncc1)CC)C)cccc2
• InChI: InChI=1S/C21H26N4O/c1-4-8-20-23-18-9-6-7-10-19(18)25(20)16(3)21(26)24(5-2)15-17-11-13-22-14-12-17/h6-7,9-14,16H,4-5,8,15H2,1-3H3
• InChIKey: SEKJMFOGQBGPSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(2-propyl-1H-1,3-benzodiazol-1-yl)-N-(pyridin-4-ylmethyl)propanamide
• IUPAC传统名: N-ethyl-2-(2-propyl-1,3-benzodiazol-1-yl)-N-(pyridin-4-ylmethyl)propanamide
• 别名: N-ethyl-2-(2-propyl-1H-benzimidazol-1-yl)-N-(pyridin-4-ylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6665168
• LogD (pH = 7.4): 3.286563
• Log P: 3.302115
• 摩尔折射率: 102.9322 cm^3
• 极化性: 41.065475 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 3.3
• LOG S: -3.27
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7