3-[6-(hydroxymethyl)-1,4-oxazepane-4-carbonyl]-1,6-dimethyl-1,4-dihydroquinolin-4-one

• ChemBase编号: 588083
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: c1(c(=O)c2c(n(c1)C)ccc(c2)C)C(=O)N1CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)c1cn(C)c2c(c1=O)cc(cc2)C
• InChI: InChI=1S/C18H22N2O4/c1-12-3-4-16-14(7-12)17(22)15(9-19(16)2)18(23)20-5-6-24-11-13(8-20)10-21/h3-4,7,9,13,21H,5-6,8,10-11H2,1-2H3
• InChIKey: XVMHMWCYNYCWKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[6-(hydroxymethyl)-1,4-oxazepane-4-carbonyl]-1,6-dimethyl-1,4-dihydroquinolin-4-one
• IUPAC传统名: 3-[6-(hydroxymethyl)-1,4-oxazepane-4-carbonyl]-1,6-dimethylquinolin-4-one
• 别名: 3-{[6-(hydroxymethyl)-1,4-oxazepan-4-yl]carbonyl}-1,6-dimethylquinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 15.357725
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.67210764
• LogD (pH = 7.4): 0.67211956
• Log P: 0.67211974
• 摩尔折射率: 91.9088 cm^3
• 极化性: 34.38305 Å^3
• 极化表面积: 70.08 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: -0.44
• LOG S: -2.54
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 2