5,7-dimethoxy-4-{3-methylimidazo[1,5-a]pyridin-1-yl}-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 314805
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c1(nc(n2c1cccc2)C)C1c2c(NC(=O)C1)cc(cc2OC)OC
• Canonical SMILES: COc1cc(OC)c2c(c1)NC(=O)CC2c1nc(n2c1cccc2)C
• InChI: InChI=1S/C19H19N3O3/c1-11-20-19(15-6-4-5-7-22(11)15)13-10-17(23)21-14-8-12(24-2)9-16(25-3)18(13)14/h4-9,13H,10H2,1-3H3,(H,21,23)
• InChIKey: VFWVGWGXCUZBBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dimethoxy-4-{3-methylimidazo[1,5-a]pyridin-1-yl}-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 5,7-dimethoxy-4-{3-methylimidazo[1,5-a]pyridin-1-yl}-3,4-dihydro-1H-quinolin-2-one
• 别名: 5,7-dimethoxy-4-(3-methylimidazo[1,5-a]pyridin-1-yl)-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.089628
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16149196
• LogD (pH = 7.4): 0.78835714
• Log P: 1.3132071
• 摩尔折射率: 96.0774 cm^3
• 极化性: 36.336193 Å^3
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.42
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 3