N-[2-(N-methylmethanesulfonamido)ethyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 621132
• 分子式: C17H25N3O3S
• 平均质量: 351.4637
• 单一同位素质量: 351.16166268
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)NCCN(S(=O)(=O)C)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1c(C)ccc2C)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C17H25N3O3S/c1-11-6-7-12(2)17-16(11)14(13(3)19-17)10-15(21)18-8-9-20(4)24(5,22)23/h6-7,19H,8-10H2,1-5H3,(H,18,21)
• InChIKey: BDACMGFJTCQZFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(N-methylmethanesulfonamido)ethyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[2-(N-methylmethanesulfonamido)ethyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-{2-[methyl(methylsulfonyl)amino]ethyl}-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.630742
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0934713
• LogD (pH = 7.4): 1.0934713
• Log P: 1.0934713
• 摩尔折射率: 96.2944 cm^3
• 极化性: 38.382202 Å^3
• 极化表面积: 82.27 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: 2
• Log P: 2.25
• LOG S: -3.69
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 5