N-ethyl-5-methoxy-1-methyl-N-[2-(phenylsulfanyl)ethyl]-1H-indole-2-carboxamide

• ChemBase编号: 481658
• 分子式: C21H24N2O2S
• 平均质量: 368.49246
• 单一同位素质量: 368.15584902
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N(CCSc1ccccc1)CC
• Canonical SMILES: CCN(C(=O)c1cc2c(n1C)ccc(c2)OC)CCSc1ccccc1
• InChI: InChI=1S/C21H24N2O2S/c1-4-23(12-13-26-18-8-6-5-7-9-18)21(24)20-15-16-14-17(25-3)10-11-19(16)22(20)2/h5-11,14-15H,4,12-13H2,1-3H3
• InChIKey: WTEPUMJPNLSVEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-methoxy-1-methyl-N-[2-(phenylsulfanyl)ethyl]-1H-indole-2-carboxamide
• IUPAC传统名: N-ethyl-5-methoxy-1-methyl-N-[2-(phenylsulfanyl)ethyl]indole-2-carboxamide
• 别名: N-ethyl-5-methoxy-1-methyl-N-[2-(phenylthio)ethyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8830667
• LogD (pH = 7.4): 3.8830667
• Log P: 3.8830667
• 摩尔折射率: 109.0534 cm^3
• 极化性: 42.67836 Å^3
• 极化表面积: 34.47 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: 2
• 质子供体: 0
• Log P: 3.32
• LOG S: -4.72
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 7