2-[2-methyl-3-({[2-(methylsulfamoyl)ethyl]amino}methyl)-1H-indol-1-yl]acetamide

• ChemBase编号: 707139
• 分子式: C15H22N4O3S
• 平均质量: 338.42518
• 单一同位素质量: 338.14126158
• SMILES: n1(c(c(c2c1cccc2)CNCCS(=O)(=O)NC)C)CC(=O)N
• Canonical SMILES: CNS(=O)(=O)CCNCc1c(C)n(c2c1cccc2)CC(=O)N
• InChI: InChI=1S/C15H22N4O3S/c1-11-13(9-18-7-8-23(21,22)17-2)12-5-3-4-6-14(12)19(11)10-15(16)20/h3-6,17-18H,7-10H2,1-2H3,(H2,16,20)
• InChIKey: WGSFHNNCYLKTHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-methyl-3-({[2-(methylsulfamoyl)ethyl]amino}methyl)-1H-indol-1-yl]acetamide
• IUPAC传统名: 2-[2-methyl-3-({[2-(methylsulfamoyl)ethyl]amino}methyl)indol-1-yl]acetamide
• 别名: 2-{2-methyl-3-[({2-[(methylamino)sulfonyl]ethyl}amino)methyl]-1H-indol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 11.686422
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.4055905
• LogD (pH = 7.4): -1.7299998
• Log P: -0.6062744
• 摩尔折射率: 89.4641 cm^3
• 极化性: 36.382664 Å^3
• 极化表面积: 106.22 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: 3
• Log P: 0.59
• LOG S: -2.17
• 极化表面积: 106.22 Å^2
• 可自由旋转的化学键: 7