N-[4-(dimethyl-1,2-oxazol-4-yl)-7-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]methanesulfonamide

• ChemBase编号: 463484
• 分子式: C16H19N3O5S
• 平均质量: 365.40416
• 单一同位素质量: 365.10454172
• SMILES: c1(C2c3c(NC(=O)C2)cc(c(NS(=O)(=O)C)c3)OC)c(onc1C)C
• Canonical SMILES: COc1cc2NC(=O)CC(c2cc1NS(=O)(=O)C)c1c(C)noc1C
• InChI: InChI=1S/C16H19N3O5S/c1-8-16(9(2)24-18-8)11-6-15(20)17-12-7-14(23-3)13(5-10(11)12)19-25(4,21)22/h5,7,11,19H,6H2,1-4H3,(H,17,20)
• InChIKey: BLKZVNDXDWEHLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(dimethyl-1,2-oxazol-4-yl)-7-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]methanesulfonamide
• IUPAC传统名: N-[4-(dimethyl-1,2-oxazol-4-yl)-7-methoxy-2-oxo-3,4-dihydro-1H-quinolin-6-yl]methanesulfonamide
• 别名: N-[4-(3,5-dimethylisoxazol-4-yl)-7-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 7.886785
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.15323639
• LogD (pH = 7.4): -0.25830412
• Log P: -0.15161327
• 摩尔折射率: 93.1591 cm^3
• 极化性: 35.210052 Å^3
• 极化表面积: 110.53 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: 6
• 质子供体: 2
• Log P: 0.19
• LOG S: -3.34
• 极化表面积: 110.53 Å^2
• 可自由旋转的化学键: 3