6-methoxy-2-oxo-N-{2-[(trifluoromethyl)sulfanyl]ethyl}-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 352253
• 分子式: C14H15F3N2O3S
• 平均质量: 348.3407096
• 单一同位素质量: 348.07554801
• SMILES: c12C(C(=O)NCCSC(F)(F)F)CC(=O)Nc1ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCCSC(F)(F)F
• InChI: InChI=1S/C14H15F3N2O3S/c1-22-8-2-3-11-9(6-8)10(7-12(20)19-11)13(21)18-4-5-23-14(15,16)17/h2-3,6,10H,4-5,7H2,1H3,(H,18,21)(H,19,20)
• InChIKey: ZIDBNURFRMJJQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.503885
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1313038
• LogD (pH = 7.4): 2.1313035
• Log P: 2.1313038
• 摩尔折射率: 80.9604 cm^3
• 极化性: 29.95535 Å^3
• 极化表面积: 67.43 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: 3
• 质子供体: 2
• Log P: 2.12
• LOG S: -3.55
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 6