3-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-7-methoxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 747816
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)OC)CN(Cc1ccncc1)CC
• Canonical SMILES: CCN(Cc1cc2ccc(cc2[nH]c1=O)OC)Cc1ccncc1
• InChI: InChI=1S/C19H21N3O2/c1-3-22(12-14-6-8-20-9-7-14)13-16-10-15-4-5-17(24-2)11-18(15)21-19(16)23/h4-11H,3,12-13H2,1-2H3,(H,21,23)
• InChIKey: CREPEOGGBRDBKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.197219
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.47302905
• LogD (pH = 7.4): 1.3014023
• Log P: 2.1266055
• 摩尔折射率: 96.8053 cm^3
• 极化性: 36.25434 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -2.66
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6