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

• ChemBase编号: 610796
• 分子式: C15H22N4O3S
• 平均质量: 338.42518
• 单一同位素质量: 338.14126158
• SMILES: c1(nc2c(n1C)cccc2)CN(C(=O)CCN(S(=O)(=O)C)C)C
• Canonical SMILES: O=C(N(Cc1nc2c(n1C)cccc2)C)CCN(S(=O)(=O)C)C
• InChI: InChI=1S/C15H22N4O3S/c1-17(15(20)9-10-18(2)23(4,21)22)11-14-16-12-7-5-6-8-13(12)19(14)3/h5-8H,9-11H2,1-4H3
• InChIKey: JGOXELVHWARBRU-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-(N-methylmethanesulfonamido)propanamide
• IUPAC传统名: N-methyl-N-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-3-(N-methylmethanesulfonamido)propanamide
• 别名: N~1~,N~3~-dimethyl-N~1~-[(1-methyl-1H-benzimidazol-2-yl)methyl]-N~3~-(methylsulfonyl)-beta-alaninamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5182374
• LogD (pH = 7.4): -0.42623866
• Log P: -0.424918
• 摩尔折射率: 88.0067 cm^3
• 极化性: 35.821598 Å^3
• 极化表面积: 75.51 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: 4
• 质子供体: 0
• Log P: 1.08
• LOG S: -2.59
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 5