N-{4-[4-(dimethylamino)phenyl]-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl}acetamide

• ChemBase编号: 577840
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c12NC(=O)CC(c1ccc(c2)NC(=O)C)c1ccc(N(C)C)cc1
• Canonical SMILES: O=C1Nc2cc(ccc2C(C1)c1ccc(cc1)N(C)C)NC(=O)C
• InChI: InChI=1S/C19H21N3O2/c1-12(23)20-14-6-9-16-17(11-19(24)21-18(16)10-14)13-4-7-15(8-5-13)22(2)3/h4-10,17H,11H2,1-3H3,(H,20,23)(H,21,24)
• InChIKey: OCNZNCJCIZXSDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.410419
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1887057
• LogD (pH = 7.4): 2.2818687
• Log P: 2.2831962
• 摩尔折射率: 98.1211 cm^3
• 极化性: 35.609173 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 2.04
• LOG S: -3.3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3