1-methyl-N-[2-(N-methylmethanesulfonamido)ethyl]-1H-indole-3-carboxamide

• ChemBase编号: 372099
• 分子式: C14H19N3O3S
• 平均质量: 309.38396
• 单一同位素质量: 309.11471248
• SMILES: c1(cn(c2c1cccc2)C)C(=O)NCCN(S(=O)(=O)C)C
• Canonical SMILES: O=C(c1cn(c2c1cccc2)C)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C14H19N3O3S/c1-16-10-12(11-6-4-5-7-13(11)16)14(18)15-8-9-17(2)21(3,19)20/h4-7,10H,8-9H2,1-3H3,(H,15,18)
• InChIKey: XLIZKOXQBPSCAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-(N-methylmethanesulfonamido)ethyl]-1H-indole-3-carboxamide
• IUPAC传统名: 1-methyl-N-[2-(N-methylmethanesulfonamido)ethyl]indole-3-carboxamide
• 别名: 1-methyl-N-{2-[methyl(methylsulfonyl)amino]ethyl}-1H-indole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.1647625
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.11057784
• LogD (pH = 7.4): 0.110577896
• Log P: 0.1105779
• 摩尔折射率: 81.9076 cm^3
• 极化性: 32.811703 Å^3
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.4
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 4