7-methoxy-3-{[3-(2-methylpropyl)morpholin-4-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 387431
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)OC)CN1C(CC(C)C)COCC1
• Canonical SMILES: COc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCOCC1CC(C)C
• InChI: InChI=1S/C19H26N2O3/c1-13(2)8-16-12-24-7-6-21(16)11-15-9-14-4-5-17(23-3)10-18(14)20-19(15)22/h4-5,9-10,13,16H,6-8,11-12H2,1-3H3,(H,20,22)
• InChIKey: XKGBJJGWVJSJMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-3-{[3-(2-methylpropyl)morpholin-4-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-methoxy-3-{[3-(2-methylpropyl)morpholin-4-yl]methyl}-1H-quinolin-2-one
• 别名: 3-[(3-isobutylmorpholin-4-yl)methyl]-7-methoxyquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.197197
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7587917
• LogD (pH = 7.4): 2.3810651
• Log P: 2.7151816
• 摩尔折射率: 96.7679 cm^3
• 极化性: 36.730194 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.35
• LOG S: -4.47
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 5