N-[7-methoxy-2-oxo-4-(6-phenoxypyridin-3-yl)-1,2,3,4-tetrahydroquinolin-6-yl]acetamide

• ChemBase编号: 787325
• 分子式: C23H21N3O4
• 平均质量: 403.43054
• 单一同位素质量: 403.15320617
• SMILES: c12c(C(CC(=O)N1)c1cnc(Oc3ccccc3)cc1)cc(NC(=O)C)c(c2)OC
• Canonical SMILES: COc1cc2NC(=O)CC(c2cc1NC(=O)C)c1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C23H21N3O4/c1-14(27)25-20-10-18-17(11-22(28)26-19(18)12-21(20)29-2)15-8-9-23(24-13-15)30-16-6-4-3-5-7-16/h3-10,12-13,17H,11H2,1-2H3,(H,25,27)(H,26,28)
• InChIKey: PTLZVVWJOJYKQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[7-methoxy-2-oxo-4-(6-phenoxypyridin-3-yl)-1,2,3,4-tetrahydroquinolin-6-yl]acetamide
• IUPAC传统名: N-[7-methoxy-2-oxo-4-(6-phenoxypyridin-3-yl)-3,4-dihydro-1H-quinolin-6-yl]acetamide
• 别名: N-[7-methoxy-2-oxo-4-(6-phenoxypyridin-3-yl)-1,2,3,4-tetrahydroquinolin-6-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.594444
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.894489
• LogD (pH = 7.4): 2.8945498
• Log P: 2.8945534
• 摩尔折射率: 114.5531 cm^3
• 极化性: 42.744007 Å^3
• 极化表面积: 89.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.01
• LOG S: -3.85
• 极化表面积: 89.55 Å^2
• 可自由旋转的化学键: 5