3-{imidazo[1,2-a]pyridin-2-yl}-N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)propanamide

• ChemBase编号: 398174
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: n12c(nc(c1)CCC(=O)NC1CC(=O)Nc3c1cccc3)cccc2
• Canonical SMILES: O=C(NC1CC(=O)Nc2c1cccc2)CCc1nc2n(c1)cccc2
• InChI: InChI=1S/C19H18N4O2/c24-18(9-8-13-12-23-10-4-3-7-17(23)20-13)22-16-11-19(25)21-15-6-2-1-5-14(15)16/h1-7,10,12,16H,8-9,11H2,(H,21,25)(H,22,24)
• InChIKey: HETVJLAWMKQBLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{imidazo[1,2-a]pyridin-2-yl}-N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)propanamide
• IUPAC传统名: 3-{imidazo[1,2-a]pyridin-2-yl}-N-(2-oxo-3,4-dihydro-1H-quinolin-4-yl)propanamide
• 别名: 3-imidazo[1,2-a]pyridin-2-yl-N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.42715
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.35342935
• LogD (pH = 7.4): 1.0654356
• Log P: 1.0928081
• 摩尔折射率: 95.4262 cm^3
• 极化性: 35.602673 Å^3
• 极化表面积: 75.5 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: 3
• 质子供体: 2
• Log P: 1.15
• LOG S: -2.62
• 极化表面积: 75.5 Å^2
• 可自由旋转的化学键: 4