N-{2-[cyclopentyl(methyl)amino]ethyl}-N,3,4,7-tetramethyl-1H-indole-2-carboxamide

• ChemBase编号: 638145
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N(CCN(C1CCCC1)C)C
• Canonical SMILES: CN(C1CCCC1)CCN(C(=O)c1[nH]c2c(c1C)c(C)ccc2C)C
• InChI: InChI=1S/C21H31N3O/c1-14-10-11-15(2)19-18(14)16(3)20(22-19)21(25)24(5)13-12-23(4)17-8-6-7-9-17/h10-11,17,22H,6-9,12-13H2,1-5H3
• InChIKey: RHISRYJETUZGCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[cyclopentyl(methyl)amino]ethyl}-N,3,4,7-tetramethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-{2-[cyclopentyl(methyl)amino]ethyl}-N,3,4,7-tetramethyl-1H-indole-2-carboxamide
• 别名: N-{2-[cyclopentyl(methyl)amino]ethyl}-N,3,4,7-tetramethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.205174
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.8530308
• LogD (pH = 7.4): 2.2291248
• Log P: 4.203612
• 摩尔折射率: 105.4497 cm^3
• 极化性: 41.075096 Å^3
• 极化表面积: 39.34 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: 1
• Log P: 3.02
• LOG S: -4.27
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 5