5-methoxy-1-methyl-N-[3-(phenylsulfanyl)propyl]-1H-indole-2-carboxamide

• ChemBase编号: 839901
• 分子式: C20H22N2O2S
• 平均质量: 354.46588
• 单一同位素质量: 354.14019895
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NCCCSc1ccccc1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NCCCSc1ccccc1
• InChI: InChI=1S/C20H22N2O2S/c1-22-18-10-9-16(24-2)13-15(18)14-19(22)20(23)21-11-6-12-25-17-7-4-3-5-8-17/h3-5,7-10,13-14H,6,11-12H2,1-2H3,(H,21,23)
• InChIKey: UEACYPHFNXIENC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-1-methyl-N-[3-(phenylsulfanyl)propyl]-1H-indole-2-carboxamide
• IUPAC传统名: 5-methoxy-1-methyl-N-[3-(phenylsulfanyl)propyl]indole-2-carboxamide
• 别名: 5-methoxy-1-methyl-N-[3-(phenylthio)propyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.990761
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5184498
• LogD (pH = 7.4): 3.5184498
• Log P: 3.5184498
• 摩尔折射率: 104.1195 cm^3
• 极化性: 40.832836 Å^3
• 极化表面积: 43.26 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: 1
• Log P: 3.55
• LOG S: -4.82
• 极化表面积: 43.26 Å^2
• 可自由旋转的化学键: 7