N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2-methanesulfonamidoacetamide

• ChemBase编号: 429247
• 分子式: C15H21N3O3S
• 平均质量: 323.41054
• 单一同位素质量: 323.13036255
• SMILES: S(=O)(=O)(NCC(=O)NCc1cc2c(c([nH]c2cc1)CC)C)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(=O)CNS(=O)(=O)C
• InChI: InChI=1S/C15H21N3O3S/c1-4-13-10(2)12-7-11(5-6-14(12)18-13)8-16-15(19)9-17-22(3,20)21/h5-7,17-18H,4,8-9H2,1-3H3,(H,16,19)
• InChIKey: GEANIGJIVQADOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2-methanesulfonamidoacetamide
• IUPAC传统名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2-methanesulfonamidoacetamide
• 别名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2-[(methylsulfonyl)amino]acetamide

理论计算性质

JChem

• Acid pKa: 10.149931
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.6418749
• LogD (pH = 7.4): 0.6411999
• Log P: 0.64188355
• 摩尔折射率: 86.1811 cm^3
• 极化性: 34.776985 Å^3
• 极化表面积: 91.06 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: 3
• Log P: 1.18
• LOG S: -2.57
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 5