N-(2-hydroxyethyl)-3,4,7-trimethyl-N-{[4-(methylsulfanyl)phenyl]methyl}-1H-indole-2-carboxamide

• ChemBase编号: 581591
• 分子式: C22H26N2O2S
• 平均质量: 382.51904
• 单一同位素质量: 382.17149908
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N(Cc1ccc(SC)cc1)CCO
• Canonical SMILES: OCCN(C(=O)c1[nH]c2c(c1C)c(C)ccc2C)Cc1ccc(cc1)SC
• InChI: InChI=1S/C22H26N2O2S/c1-14-5-6-15(2)20-19(14)16(3)21(23-20)22(26)24(11-12-25)13-17-7-9-18(27-4)10-8-17/h5-10,23,25H,11-13H2,1-4H3
• InChIKey: JEDBIWVIHNNQTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-3,4,7-trimethyl-N-{[4-(methylsulfanyl)phenyl]methyl}-1H-indole-2-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-3,4,7-trimethyl-N-{[4-(methylsulfanyl)phenyl]methyl}-1H-indole-2-carboxamide
• 别名: N-(2-hydroxyethyl)-3,4,7-trimethyl-N-[4-(methylthio)benzyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.173146
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.4928536
• LogD (pH = 7.4): 4.4928536
• Log P: 4.4928536
• 摩尔折射率: 114.6812 cm^3
• 极化性: 44.305084 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.14
• LOG S: -4.67
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 6