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

• ChemBase编号: 680008
• 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(CCc1ncccc1)C)C
• Canonical SMILES: CCCc1nc2c(n1C(C(=O)N(CCc1ccccn1)C)C)cccc2
• InChI: InChI=1S/C21H26N4O/c1-4-9-20-23-18-11-5-6-12-19(18)25(20)16(2)21(26)24(3)15-13-17-10-7-8-14-22-17/h5-8,10-12,14,16H,4,9,13,15H2,1-3H3
• InChIKey: AFZWOTYEECISTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6938221
• LogD (pH = 7.4): 3.2492747
• Log P: 3.2637918
• 摩尔折射率: 102.3608 cm^3
• 极化性: 41.06824 Å^3

Provided by Chembridge

• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 0
• Log P: 3.16
• LOG S: -3.16