N-[4-(6-chloropyridin-3-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]-2-(dimethylamino)acetamide

• ChemBase编号: 694177
• 分子式: C19H21ClN4O2
• 平均质量: 372.84864
• 单一同位素质量: 372.13530361
• SMILES: c12c(C(CC(=O)N1)c1cnc(cc1)Cl)cc(c(c2)NC(=O)CN(C)C)C
• Canonical SMILES: CN(CC(=O)Nc1cc2NC(=O)CC(c2cc1C)c1ccc(nc1)Cl)C
• InChI: InChI=1S/C19H21ClN4O2/c1-11-6-14-13(12-4-5-17(20)21-9-12)7-18(25)23-16(14)8-15(11)22-19(26)10-24(2)3/h4-6,8-9,13H,7,10H2,1-3H3,(H,22,26)(H,23,25)
• InChIKey: SOSJUFZWPSBOFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.225624
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5194821
• LogD (pH = 7.4): 1.9877948
• Log P: 2.1866217
• 摩尔折射率: 105.8719 cm^3
• 极化性: 38.80748 Å^3
• 极化表面积: 74.33 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: 4
• 质子供体: 2
• Log P: 1.06
• LOG S: -2.82
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4