5-hydroxy-1,2-dimethyl-N-[3-(methylsulfanyl)propyl]-1H-indole-3-carboxamide

• ChemBase编号: 496805
• 分子式: C15H20N2O2S
• 平均质量: 292.3965
• 单一同位素质量: 292.12454889
• SMILES: c1(c(n(c2c1cc(cc2)O)C)C)C(=O)NCCCSC
• Canonical SMILES: Cc1c(C(=O)NCCCSC)c2c(n1C)ccc(c2)O
• InChI: InChI=1S/C15H20N2O2S/c1-10-14(15(19)16-7-4-8-20-3)12-9-11(18)5-6-13(12)17(10)2/h5-6,9,18H,4,7-8H2,1-3H3,(H,16,19)
• InChIKey: JRUFPAOQHLHVMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-1,2-dimethyl-N-[3-(methylsulfanyl)propyl]-1H-indole-3-carboxamide
• IUPAC传统名: 5-hydroxy-1,2-dimethyl-N-[3-(methylsulfanyl)propyl]indole-3-carboxamide
• 别名: 5-hydroxy-1,2-dimethyl-N-[3-(methylthio)propyl]-1H-indole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.499705
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.2741892
• LogD (pH = 7.4): 2.2708158
• Log P: 2.2742326
• 摩尔折射率: 84.9842 cm^3
• 极化性: 32.923336 Å^3
• 极化表面积: 54.26 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: 2
• 质子供体: 2
• Log P: 2.03
• LOG S: -2.49
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5