7-methoxy-3-{[4-methyl-3-oxo-2-(propan-2-yl)piperazin-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 582345
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)OC)CN1C(C(=O)N(CC1)C)C(C)C
• Canonical SMILES: COc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCN(C(=O)C1C(C)C)C
• InChI: InChI=1S/C19H25N3O3/c1-12(2)17-19(24)21(3)7-8-22(17)11-14-9-13-5-6-15(25-4)10-16(13)20-18(14)23/h5-6,9-10,12,17H,7-8,11H2,1-4H3,(H,20,23)
• InChIKey: PZDUVBYOQIRYGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-3-{[4-methyl-3-oxo-2-(propan-2-yl)piperazin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-[(2-isopropyl-4-methyl-3-oxopiperazin-1-yl)methyl]-7-methoxy-1H-quinolin-2-one
• 别名: 3-[(2-isopropyl-4-methyl-3-oxopiperazin-1-yl)methyl]-7-methoxyquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.197114
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.26821637
• LogD (pH = 7.4): 1.5507149
• Log P: 1.6661243
• 摩尔折射率: 98.8217 cm^3
• 极化性: 37.25077 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.6
• LOG S: -3.92
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 4