3-(4-acetyl-6-hydroxy-1,4-diazepane-1-carbonyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 327097
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: c1(C(=O)N2CC(CN(C(=O)C)CC2)O)c(=O)[nH]c2c(c1)cccc2
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)C(=O)c1cc2ccccc2[nH]c1=O
• InChI: InChI=1S/C17H19N3O4/c1-11(21)19-6-7-20(10-13(22)9-19)17(24)14-8-12-4-2-3-5-15(12)18-16(14)23/h2-5,8,13,22H,6-7,9-10H2,1H3,(H,18,23)
• InChIKey: HEWFBCXWXUUUNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-acetyl-6-hydroxy-1,4-diazepane-1-carbonyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-(4-acetyl-6-hydroxy-1,4-diazepane-1-carbonyl)-1H-quinolin-2-one
• 别名: 3-[(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)carbonyl]quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.763429
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7315263
• LogD (pH = 7.4): -0.73152786
• Log P: -0.7315261
• 摩尔折射率: 89.2529 cm^3
• 极化性: 33.24195 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.05
• LOG S: -2.02
• 极化表面积: 93.71 Å^2
• 可自由旋转的化学键: 1