N-{4-[4-(dimethylamino)phenyl]-7-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl}methanesulfonamide

• ChemBase编号: 553222
• 分子式: C19H23N3O4S
• 平均质量: 389.46862
• 单一同位素质量: 389.14092723
• SMILES: S(=O)(=O)(Nc1cc2c(NC(=O)CC2c2ccc(N(C)C)cc2)cc1OC)C
• Canonical SMILES: COc1cc2NC(=O)CC(c2cc1NS(=O)(=O)C)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C19H23N3O4S/c1-22(2)13-7-5-12(6-8-13)14-10-19(23)20-16-11-18(26-3)17(9-15(14)16)21-27(4,24)25/h5-9,11,14,21H,10H2,1-4H3,(H,20,23)
• InChIKey: VSINZPVERZPTHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.887629
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.164943
• LogD (pH = 7.4): 1.1530739
• Log P: 1.2609537
• 摩尔折射率: 106.4045 cm^3
• 极化性: 40.420208 Å^3
• 极化表面积: 87.74 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: 1.94
• LOG S: -3.69
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4