N-[2-hydroxy-3-(pyrrolidin-1-yl)propyl]-3,4,7-trimethyl-1H-indole-2-carboxamide

• ChemBase编号: 373037
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)NCC(CN1CCCC1)O
• Canonical SMILES: OC(CN1CCCC1)CNC(=O)c1[nH]c2c(c1C)c(C)ccc2C
• InChI: InChI=1S/C19H27N3O2/c1-12-6-7-13(2)17-16(12)14(3)18(21-17)19(24)20-10-15(23)11-22-8-4-5-9-22/h6-7,15,21,23H,4-5,8-11H2,1-3H3,(H,20,24)
• InChIKey: JSGXBWXTEDCZOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-3-(pyrrolidin-1-yl)propyl]-3,4,7-trimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[2-hydroxy-3-(pyrrolidin-1-yl)propyl]-3,4,7-trimethyl-1H-indole-2-carboxamide
• 别名: N-[2-hydroxy-3-(1-pyrrolidinyl)propyl]-3,4,7-trimethyl-1H-indole-2-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 3
• Log P: 4.26
• LOG S: -5.24

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.049516
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.77970874
• LogD (pH = 7.4): 0.83184975
• Log P: 2.4006965
• 摩尔折射率: 97.6433 cm^3
• 极化性: 37.977314 Å^3
• 极化表面积: 68.36 Å^2