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

• ChemBase编号: 727738
• 分子式: C16H22N2O2S
• 平均质量: 306.42308
• 单一同位素质量: 306.14019895
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NCCSCCC
• Canonical SMILES: CCCSCCNC(=O)c1cc2c(n1C)ccc(c2)OC
• InChI: InChI=1S/C16H22N2O2S/c1-4-8-21-9-7-17-16(19)15-11-12-10-13(20-3)5-6-14(12)18(15)2/h5-6,10-11H,4,7-9H2,1-3H3,(H,17,19)
• InChIKey: PRKIDRMKKOMKSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.979835
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7002516
• LogD (pH = 7.4): 2.7002516
• Log P: 2.7002516
• 摩尔折射率: 88.8047 cm^3
• 极化性: 34.921696 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: 2.65
• LOG S: -3.7
• 极化表面积: 43.26 Å^2
• 可自由旋转的化学键: 7