N-[2-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-methanesulfonamidopropanamide

• ChemBase编号: 314357
• 分子式: C15H22N4O3S
• 平均质量: 338.42518
• 单一同位素质量: 338.14126158
• SMILES: S(=O)(=O)(NC(C(=O)NCCc1nc2c([nH]1)ccc(c2C)C)C)C
• Canonical SMILES: O=C(C(NS(=O)(=O)C)C)NCCc1nc2c([nH]1)ccc(c2C)C
• InChI: InChI=1S/C15H22N4O3S/c1-9-5-6-12-14(10(9)2)18-13(17-12)7-8-16-15(20)11(3)19-23(4,21)22/h5-6,11,19H,7-8H2,1-4H3,(H,16,20)(H,17,18)
• InChIKey: JVSVGVTXKDRIAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-methanesulfonamidopropanamide
• IUPAC传统名: N-[2-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-methanesulfonamidopropanamide
• 别名: N-[2-(4,5-dimethyl-1H-benzimidazol-2-yl)ethyl]-2-[(methylsulfonyl)amino]propanamide

理论计算性质

JChem

• Acid pKa: 10.324645
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.1462995
• LogD (pH = 7.4): 0.4781856
• Log P: 0.49966082
• 摩尔折射率: 87.8929 cm^3
• 极化性: 35.747578 Å^3
• 极化表面积: 103.95 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: 3
• Log P: 0.78
• LOG S: -2.33
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 5