6-{[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}quinoline

• ChemBase编号: 556717
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: N1(CC(OCCC1)CN1CCCC1)Cc1cc2c(nccc2)cc1
• Canonical SMILES: C1CCN(CC(O1)CN1CCCC1)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C20H27N3O/c1-2-10-22(9-1)15-19-16-23(11-4-12-24-19)14-17-6-7-20-18(13-17)5-3-8-21-20/h3,5-8,13,19H,1-2,4,9-12,14-16H2
• InChIKey: GSUWBRIWRNOSFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}quinoline
• IUPAC传统名: 6-{[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}quinoline
• 别名: 6-{[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): -2.4520104
• LogD (pH = 7.4): 0.28029025
• Log P: 2.3979657
• 摩尔折射率: 97.6922 cm^3
• 极化性: 39.546463 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: 3.03
• LOG S: -3.15
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4