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

• ChemBase编号: 776633
• 分子式: C15H21N3O5S
• 平均质量: 355.40934
• 单一同位素质量: 355.12019179
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)C1c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C15H21N3O5S/c1-18(2)24(21,22)7-6-16-15(20)12-9-14(19)17-13-5-4-10(23-3)8-11(12)13/h4-5,8,12H,6-7,9H2,1-3H3,(H,16,20)(H,17,19)
• InChIKey: JKDBEUJDYRJJIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.139818
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1088076
• LogD (pH = 7.4): -1.1088077
• Log P: -1.1088076
• 摩尔折射率: 89.623 cm^3
• 极化性: 34.676132 Å^3
• 极化表面积: 104.81 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: 2
• Log P: -0.42
• LOG S: -2.74
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 5