6-methoxy-N-[2-(methylsulfamoyl)ethyl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 704624
• 分子式: C14H19N3O5S
• 平均质量: 341.38276
• 单一同位素质量: 341.10454172
• SMILES: S(=O)(=O)(CCNC(=O)C1c2c(NC(=O)C1)ccc(c2)OC)NC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCCS(=O)(=O)NC
• InChI: InChI=1S/C14H19N3O5S/c1-15-23(20,21)6-5-16-14(19)11-8-13(18)17-12-4-3-9(22-2)7-10(11)12/h3-4,7,11,15H,5-6,8H2,1-2H3,(H,16,19)(H,17,18)
• InChIKey: WYXHLRNVRKQYME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-[2-(methylsulfamoyl)ethyl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-methoxy-N-[2-(methylsulfamoyl)ethyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-methoxy-N-{2-[(methylamino)sulfonyl]ethyl}-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.691563
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.3324839
• LogD (pH = 7.4): -1.3325033
• Log P: -1.3324836
• 摩尔折射率: 84.7263 cm^3
• 极化性: 32.85085 Å^3
• 极化表面积: 113.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.19
• LOG S: -1.98
• 极化表面积: 113.6 Å^2
• 可自由旋转的化学键: 5