N-[4-(isoquinolin-5-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]-2-methylpropanamide

• ChemBase编号: 439215
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: c12C(c3c4c(cncc4)ccc3)CC(=O)Nc1cc(NC(=O)C(C)C)c(c2)C
• Canonical SMILES: O=C1Nc2cc(NC(=O)C(C)C)c(cc2C(C1)c1cccc2c1ccnc2)C
• InChI: InChI=1S/C23H23N3O2/c1-13(2)23(28)26-20-11-21-19(9-14(20)3)18(10-22(27)25-21)17-6-4-5-15-12-24-8-7-16(15)17/h4-9,11-13,18H,10H2,1-3H3,(H,25,27)(H,26,28)
• InChIKey: AWIHRIOZYRDHJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(isoquinolin-5-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]-2-methylpropanamide
• IUPAC传统名: N-[4-(isoquinolin-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-methylpropanamide
• 别名: N-(4-isoquinolin-5-yl-6-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.560351
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5814614
• LogD (pH = 7.4): 3.7020545
• Log P: 3.7039
• 摩尔折射率: 112.2284 cm^3
• 极化性: 42.86338 Å^3
• 极化表面积: 71.09 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: 3
• 质子供体: 2
• Log P: 2.24
• LOG S: -3.83
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 3