3-[6-(hydroxymethyl)-1,4-oxazepane-4-carbonyl]-1-methyl-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase编号: 839384
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)N1CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)c1cc2CCCCc2n(c1=O)C
• InChI: InChI=1S/C17H24N2O4/c1-18-15-5-3-2-4-13(15)8-14(16(18)21)17(22)19-6-7-23-11-12(9-19)10-20/h8,12,20H,2-7,9-11H2,1H3
• InChIKey: QUYXBVIQWCCGQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[6-(hydroxymethyl)-1,4-oxazepane-4-carbonyl]-1-methyl-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC传统名: 3-[6-(hydroxymethyl)-1,4-oxazepane-4-carbonyl]-1-methyl-5,6,7,8-tetrahydroquinolin-2-one
• 别名: 3-{[6-(hydroxymethyl)-1,4-oxazepan-4-yl]carbonyl}-1-methyl-5,6,7,8-tetrahydroquinolin-2(1H)-one

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): -0.43782824
• LogD (pH = 7.4): -0.43782693
• Log P: -0.4378269
• 摩尔折射率: 87.98 cm^3
• 极化性: 33.140987 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: -0.58
• LOG S: -2.35
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 2