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

• ChemBase编号: 685805
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: n1c2c(ccc1CN1CC(OCCC1)CN1CCOCC1)cccc2
• Canonical SMILES: O1CCN(CC1)CC1OCCCN(C1)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C20H27N3O2/c1-2-5-20-17(4-1)6-7-18(21-20)14-23-8-3-11-25-19(16-23)15-22-9-12-24-13-10-22/h1-2,4-7,19H,3,8-16H2
• InChIKey: NCJPCYVHDKCGBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5852057
• LogD (pH = 7.4): 1.3212098
• Log P: 1.8551396
• 摩尔折射率: 98.7035 cm^3
• 极化性: 40.204002 Å^3
• 极化表面积: 37.83 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: 5
• 质子供体: 0
• Log P: 1.94
• LOG S: -2.34
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 4