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

• ChemBase编号: 477494
• 分子式: C20H19N3O4
• 平均质量: 365.38256
• 单一同位素质量: 365.1375561
• SMILES: c12c(C(c3cc(C#N)ccc3)CC(=O)N1)cc(NC(=O)COC)c(c2)OC
• Canonical SMILES: COCC(=O)Nc1cc2c(cc1OC)NC(=O)CC2c1cccc(c1)C#N
• InChI: InChI=1S/C20H19N3O4/c1-26-11-20(25)23-17-7-15-14(13-5-3-4-12(6-13)10-21)8-19(24)22-16(15)9-18(17)27-2/h3-7,9,14H,8,11H2,1-2H3,(H,22,24)(H,23,25)
• InChIKey: RAGLOCBPSZRCCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.687632
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6994554
• LogD (pH = 7.4): 1.6994344
• Log P: 1.6994556
• 摩尔折射率: 102.3307 cm^3
• 极化性: 37.694237 Å^3
• 极化表面积: 100.45 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: 0.49
• LOG S: -2.55
• 极化表面积: 100.45 Å^2
• 可自由旋转的化学键: 5