6-chloro-N-({1-[ethyl(methyl)amino]cyclopentyl}methyl)-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 395976
• 分子式: C19H26ClN3O
• 平均质量: 347.88224
• 单一同位素质量: 347.17644015
• SMILES: c1(n(c2c(c1)ccc(c2)Cl)C)C(=O)NCC1(N(CC)C)CCCC1
• Canonical SMILES: CCN(C1(CCCC1)CNC(=O)c1cc2c(n1C)cc(cc2)Cl)C
• InChI: InChI=1S/C19H26ClN3O/c1-4-22(2)19(9-5-6-10-19)13-21-18(24)17-11-14-7-8-15(20)12-16(14)23(17)3/h7-8,11-12H,4-6,9-10,13H2,1-3H3,(H,21,24)
• InChIKey: HWPNFPXDTUCFTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N-({1-[ethyl(methyl)amino]cyclopentyl}methyl)-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: 6-chloro-N-({1-[ethyl(methyl)amino]cyclopentyl}methyl)-1-methylindole-2-carboxamide
• 别名: 6-chloro-N-({1-[ethyl(methyl)amino]cyclopentyl}methyl)-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.88794
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.12832855
• LogD (pH = 7.4): 1.2863458
• Log P: 3.547969
• 摩尔折射率: 99.7691 cm^3
• 极化性: 39.371563 Å^3
• 极化表面积: 37.27 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: 3.23
• LOG S: -4.5
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 5