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

• ChemBase编号: 400372
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)CC)N1CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)c1cc(C)nc2c1cc(CC)cc2
• InChI: InChI=1S/C19H24N2O3/c1-3-14-4-5-18-16(9-14)17(8-13(2)20-18)19(23)21-6-7-24-12-15(10-21)11-22/h4-5,8-9,15,22H,3,6-7,10-12H2,1-2H3
• InChIKey: UQAHFLRNMTYUPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(6-ethyl-2-methylquinoline-4-carbonyl)-1,4-oxazepan-6-yl]methanol
• IUPAC传统名: [4-(6-ethyl-2-methylquinoline-4-carbonyl)-1,4-oxazepan-6-yl]methanol
• 别名: {4-[(6-ethyl-2-methylquinolin-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): 1.6584954
• LogD (pH = 7.4): 1.663374
• Log P: 1.6634365
• 摩尔折射率: 93.009 cm^3
• 极化性: 36.77666 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: 0.91
• LOG S: -2.37
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 3