[4-(2-cyclopropylquinoline-4-carbonyl)-1,4-oxazepan-6-yl]methanol

• ChemBase编号: 422704
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: c1(C(=O)N2CC(COCC2)CO)cc(nc2c1cccc2)C1CC1
• Canonical SMILES: OCC1COCCN(C1)C(=O)c1cc(nc2c1cccc2)C1CC1
• InChI: InChI=1S/C19H22N2O3/c22-11-13-10-21(7-8-24-12-13)19(23)16-9-18(14-5-6-14)20-17-4-2-1-3-15(16)17/h1-4,9,13-14,22H,5-8,10-12H2
• InChIKey: ZOAAMBOVBVDBEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.357725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.483743
• LogD (pH = 7.4): 1.4852238
• Log P: 1.4852427
• 摩尔折射率: 90.766 cm^3
• 极化性: 36.125282 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.02
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 3