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

• ChemBase编号: 733202
• 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)CN(C1CC(OCC1)(C)C)C
• Canonical SMILES: COc1ccc2c(c1)[nH]c(=O)c(c2)CN(C1CCOC(C1)(C)C)C
• InChI: InChI=1S/C19H26N2O3/c1-19(2)11-15(7-8-24-19)21(3)12-14-9-13-5-6-16(23-4)10-17(13)20-18(14)22/h5-6,9-10,15H,7-8,11-12H2,1-4H3,(H,20,22)
• InChIKey: PBYLEQGFAJRBRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.197458
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4195801
• LogD (pH = 7.4): -0.02230256
• Log P: 1.9213347
• 摩尔折射率: 97.1335 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.13
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 4