N-(2-methoxyethyl)-N-methyl-2-(2-propyl-1H-1,3-benzodiazol-1-yl)propanamide

• ChemBase编号: 375426
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: n1(c(nc2c1cccc2)CCC)C(C(=O)N(CCOC)C)C
• Canonical SMILES: CCCc1nc2c(n1C(C(=O)N(CCOC)C)C)cccc2
• InChI: InChI=1S/C17H25N3O2/c1-5-8-16-18-14-9-6-7-10-15(14)20(16)13(2)17(21)19(3)11-12-22-4/h6-7,9-10,13H,5,8,11-12H2,1-4H3
• InChIKey: GLELXBDFHVZSHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-methyl-2-(2-propyl-1H-1,3-benzodiazol-1-yl)propanamide
• IUPAC传统名: N-(2-methoxyethyl)-N-methyl-2-(2-propyl-1,3-benzodiazol-1-yl)propanamide
• 别名: N-(2-methoxyethyl)-N-methyl-2-(2-propyl-1H-benzimidazol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8655347
• LogD (pH = 7.4): 2.3775983
• Log P: 2.3915308
• 摩尔折射率: 86.7714 cm^3
• 极化性: 34.88329 Å^3
• 极化表面积: 47.36 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: 2.98
• LOG S: -3.96
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7