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

• ChemBase编号: 343069
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: c1(C(=O)N2CC(COCC2)CO)cc(nc2c1cccc2)c1ccccc1
• Canonical SMILES: OCC1COCCN(C1)C(=O)c1cc(nc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C22H22N2O3/c25-14-16-13-24(10-11-27-15-16)22(26)19-12-21(17-6-2-1-3-7-17)23-20-9-5-4-8-18(19)20/h1-9,12,16,25H,10-11,13-15H2
• InChIKey: LPMJUDDAFNMELI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(2-phenylquinoline-4-carbonyl)-1,4-oxazepan-6-yl]methanol
• IUPAC传统名: [4-(2-phenylquinoline-4-carbonyl)-1,4-oxazepan-6-yl]methanol
• 别名: {4-[(2-phenylquinolin-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): 2.6069622
• LogD (pH = 7.4): 2.6071496
• Log P: 2.607152
• 摩尔折射率: 103.5395 cm^3
• 极化性: 42.400463 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: 1.28
• LOG S: -2.94
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 3