N-[2-(1-hydroxycyclopentyl)ethyl]-N,3,5,7-tetramethyl-1H-indole-2-carboxamide

• ChemBase编号: 494672
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N(CCC1(O)CCCC1)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)N(CCC1(O)CCCC1)C
• InChI: InChI=1S/C20H28N2O2/c1-13-11-14(2)17-16(12-13)15(3)18(21-17)19(23)22(4)10-9-20(24)7-5-6-8-20/h11-12,21,24H,5-10H2,1-4H3
• InChIKey: FNOHIUHAOSEOFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-hydroxycyclopentyl)ethyl]-N,3,5,7-tetramethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[2-(1-hydroxycyclopentyl)ethyl]-N,3,5,7-tetramethyl-1H-indole-2-carboxamide
• 别名: N-[2-(1-hydroxycyclopentyl)ethyl]-N,3,5,7-tetramethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.979883
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4785938
• LogD (pH = 7.4): 3.4785938
• Log P: 3.4785938
• 摩尔折射率: 98.4779 cm^3
• 极化性: 38.297188 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.23
• LOG S: -3.5
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 4