2-(2-ethyl-1H-1,3-benzodiazol-1-yl)-N-[2-(N-methylmethanesulfonamido)ethyl]butanamide

• ChemBase编号: 586328
• 分子式: C17H26N4O3S
• 平均质量: 366.47834
• 单一同位素质量: 366.17256171
• SMILES: n1(c(nc2c1cccc2)CC)C(C(=O)NCCN(S(=O)(=O)C)C)CC
• Canonical SMILES: CCC(n1c(CC)nc2c1cccc2)C(=O)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C17H26N4O3S/c1-5-14(17(22)18-11-12-20(3)25(4,23)24)21-15-10-8-7-9-13(15)19-16(21)6-2/h7-10,14H,5-6,11-12H2,1-4H3,(H,18,22)
• InChIKey: VRQMTWCNRFFHBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-1,3-benzodiazol-1-yl)-N-[2-(N-methylmethanesulfonamido)ethyl]butanamide
• IUPAC传统名: 2-(2-ethyl-1,3-benzodiazol-1-yl)-N-[2-(N-methylmethanesulfonamido)ethyl]butanamide
• 别名: 2-(2-ethyl-1H-benzimidazol-1-yl)-N-{2-[methyl(methylsulfonyl)amino]ethyl}butanamide

理论计算性质

JChem

• Acid pKa: 15.171378
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.49320188
• LogD (pH = 7.4): 1.0187153
• Log P: 1.0333617
• 摩尔折射率: 96.6455 cm^3
• 极化性: 39.499783 Å^3
• 极化表面积: 84.3 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: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.74
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 7