N-(2-methanesulfonamidoethyl)-5-methoxy-1,2-dimethyl-1H-indole-3-carboxamide

• ChemBase编号: 528247
• 分子式: C15H21N3O4S
• 平均质量: 339.40994
• 单一同位素质量: 339.12527717
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)NCCNS(=O)(=O)C
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)NCCNS(=O)(=O)C)c(n2C)C
• InChI: InChI=1S/C15H21N3O4S/c1-10-14(15(19)16-7-8-17-23(4,20)21)12-9-11(22-3)5-6-13(12)18(10)2/h5-6,9,17H,7-8H2,1-4H3,(H,16,19)
• InChIKey: RDQUXSQMLSKBJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methanesulfonamidoethyl)-5-methoxy-1,2-dimethyl-1H-indole-3-carboxamide
• IUPAC传统名: N-(2-methanesulfonamidoethyl)-5-methoxy-1,2-dimethylindole-3-carboxamide
• 别名: 5-methoxy-1,2-dimethyl-N-{2-[(methylsulfonyl)amino]ethyl}-1H-indole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.524831
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.071208596
• LogD (pH = 7.4): -0.07123697
• Log P: -0.071208104
• 摩尔折射率: 88.6238 cm^3
• 极化性: 35.266666 Å^3
• 极化表面积: 89.43 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: 4
• 质子供体: 2
• Log P: 0.7
• LOG S: -2.27
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 5