6-ethoxy-3-[(3-oxo-1,4-diazepan-1-yl)methyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 729562
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OCC)CN1CC(=O)NCCC1
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCCNC(=O)C1
• InChI: InChI=1S/C17H21N3O3/c1-2-23-14-4-5-15-12(9-14)8-13(17(22)19-15)10-20-7-3-6-18-16(21)11-20/h4-5,8-9H,2-3,6-7,10-11H2,1H3,(H,18,21)(H,19,22)
• InChIKey: NBFOPPXVNFVWCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethoxy-3-[(3-oxo-1,4-diazepan-1-yl)methyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-ethoxy-3-[(3-oxo-1,4-diazepan-1-yl)methyl]-1H-quinolin-2-one
• 别名: 6-ethoxy-3-[(3-oxo-1,4-diazepan-1-yl)methyl]quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.602178
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8759872
• LogD (pH = 7.4): 0.31376052
• Log P: 0.40295646
• 摩尔折射率: 90.0495 cm^3
• 极化性: 33.572952 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.78
• LOG S: -2.17
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 4