8-chloro-2-{[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}quinoline

• ChemBase编号: 720376
• 分子式: C20H26ClN3O
• 平均质量: 359.89294
• 单一同位素质量: 359.17644015
• SMILES: n1c2c(Cl)cccc2ccc1CN1CC(OCCC1)CN1CCCC1
• Canonical SMILES: Clc1cccc2c1nc(cc2)CN1CCCOC(C1)CN1CCCC1
• InChI: InChI=1S/C20H26ClN3O/c21-19-6-3-5-16-7-8-17(22-20(16)19)13-24-11-4-12-25-18(15-24)14-23-9-1-2-10-23/h3,5-8,18H,1-2,4,9-15H2
• InChIKey: IGWKRQHNKHAHLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-2-{[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}quinoline
• IUPAC传统名: 8-chloro-2-{[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}quinoline
• 别名: 8-chloro-2-{[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.43127537
• LogD (pH = 7.4): 1.2521093
• Log P: 3.0834823
• 摩尔折射率: 101.9748 cm^3
• 极化性: 41.387093 Å^3
• 极化表面积: 28.6 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: 4
• 质子供体: 0
• Log P: 3.27
• LOG S: -3.61
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4