4-oxo-2-{[2-(trifluoromethyl)morpholin-4-yl]methyl}-1,4-dihydroquinoline-6-carboxamide

• ChemBase编号: 715101
• 分子式: C16H16F3N3O3
• 平均质量: 355.3117496
• 单一同位素质量: 355.11437605
• SMILES: c12c(=O)cc([nH]c1ccc(c2)C(=O)N)CN1CC(C(F)(F)F)OCC1
• Canonical SMILES: NC(=O)c1ccc2c(c1)c(=O)cc([nH]2)CN1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C16H16F3N3O3/c17-16(18,19)14-8-22(3-4-25-14)7-10-6-13(23)11-5-9(15(20)24)1-2-12(11)21-10/h1-2,5-6,14H,3-4,7-8H2,(H2,20,24)(H,21,23)
• InChIKey: WMRFKNPQHDTAPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-2-{[2-(trifluoromethyl)morpholin-4-yl]methyl}-1,4-dihydroquinoline-6-carboxamide
• IUPAC传统名: 4-oxo-2-{[2-(trifluoromethyl)morpholin-4-yl]methyl}-1H-quinoline-6-carboxamide
• 别名: 4-oxo-2-{[2-(trifluoromethyl)morpholin-4-yl]methyl}-1,4-dihydroquinoline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.987116
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3688538
• LogD (pH = 7.4): 1.4584777
• Log P: 1.4608424
• 摩尔折射率: 87.3815 cm^3
• 极化性: 30.869652 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.93
• LOG S: -4.29
• 极化表面积: 88.42 Å^2
• 可自由旋转的化学键: 4