N-methyl-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-3-(2-oxoazepan-1-yl)propanamide

• ChemBase编号: 577387
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(nc2c(n1C)cccc2)CN(C(=O)CCN1C(=O)CCCCC1)C
• Canonical SMILES: O=C(N(Cc1nc2c(n1C)cccc2)C)CCN1CCCCCC1=O
• InChI: InChI=1S/C19H26N4O2/c1-21(14-17-20-15-8-5-6-9-16(15)22(17)2)18(24)11-13-23-12-7-3-4-10-19(23)25/h5-6,8-9H,3-4,7,10-14H2,1-2H3
• InChIKey: DFHMMSURTMTROF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1028639
• LogD (pH = 7.4): 1.1948628
• Log P: 1.1961834
• 摩尔折射率: 96.503 cm^3
• 极化性: 38.346676 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.4
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5