4-(2-cyclopropylquinoline-4-carbonyl)-1,4-oxazepan-6-ol

• ChemBase编号: 351531
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: c1(C(=O)N2CC(O)COCC2)cc(nc2c1cccc2)C1CC1
• Canonical SMILES: OC1COCCN(C1)C(=O)c1cc(nc2c1cccc2)C1CC1
• InChI: InChI=1S/C18H20N2O3/c21-13-10-20(7-8-23-11-13)18(22)15-9-17(12-5-6-12)19-16-4-2-1-3-14(15)16/h1-4,9,12-13,21H,5-8,10-11H2
• InChIKey: QITLLDHRGSIDMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-cyclopropylquinoline-4-carbonyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-(2-cyclopropylquinoline-4-carbonyl)-1,4-oxazepan-6-ol
• 别名: 4-[(2-cyclopropylquinolin-4-yl)carbonyl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.07838
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4897381
• LogD (pH = 7.4): 1.4912051
• Log P: 1.4912239
• 摩尔折射率: 85.8788 cm^3
• 极化性: 34.283413 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.39
• LOG S: -1.81
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2