6-{[(2S,5R)-5-(1,4-oxazepan-4-ylmethyl)oxolan-2-yl]methyl}quinoline

• ChemBase编号: 822218
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: O1[C@@H](CN2CCCOCC2)CC[C@H]1Cc1cc2c(nccc2)cc1
• Canonical SMILES: O1CCCN(CC1)C[C@H]1CC[C@H](O1)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C20H26N2O2/c1-3-17-13-16(4-7-20(17)21-8-1)14-18-5-6-19(24-18)15-22-9-2-11-23-12-10-22/h1,3-4,7-8,13,18-19H,2,5-6,9-12,14-15H2/t18-,19+/m0/s1
• InChIKey: LRBKLEZGJSIYGH-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(2S,5R)-5-(1,4-oxazepan-4-ylmethyl)oxolan-2-yl]methyl}quinoline
• IUPAC传统名: 6-{[(2S,5R)-5-(1,4-oxazepan-4-ylmethyl)oxolan-2-yl]methyl}quinoline
• 别名: 6-{[(2S*,5R*)-5-(1,4-oxazepan-4-ylmethyl)tetrahydrofuran-2-yl]methyl}quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2095588
• LogD (pH = 7.4): 1.5901867
• Log P: 2.6807737
• 摩尔折射率: 95.1418 cm^3
• 极化性: 38.602493 Å^3
• 极化表面积: 34.59 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: 2.86
• LOG S: -3.02
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 4