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

• ChemBase编号: 622944
• 分子式: C19H22N2O5S
• 平均质量: 390.45338
• 单一同位素质量: 390.12494281
• SMILES: S(=O)(=O)(Nc1cc2c(NC(=O)CC2COCc2ccccc2)cc1OC)C
• Canonical SMILES: COc1cc2NC(=O)CC(c2cc1NS(=O)(=O)C)COCc1ccccc1
• InChI: InChI=1S/C19H22N2O5S/c1-25-18-10-16-15(9-17(18)21-27(2,23)24)14(8-19(22)20-16)12-26-11-13-6-4-3-5-7-13/h3-7,9-10,14,21H,8,11-12H2,1-2H3,(H,20,22)
• InChIKey: QZWFYKKMOFKGOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.8956842
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0264369
• LogD (pH = 7.4): 0.9231456
• Log P: 1.0279806
• 摩尔折射率: 103.0964 cm^3
• 极化性: 39.983864 Å^3
• 极化表面积: 93.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.85
• LOG S: -3.9
• 极化表面积: 93.73 Å^2
• 可自由旋转的化学键: 6