N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 355906
• 分子式: C22H21FN2O3
• 平均质量: 380.4121432
• 单一同位素质量: 380.15362076
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)C(=O)NCC1(c2cc(F)ccc2)CCOCC1
• Canonical SMILES: Fc1cccc(c1)C1(CCOCC1)CNC(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C22H21FN2O3/c23-16-5-3-4-15(12-16)22(8-10-28-11-9-22)14-24-21(27)18-13-20(26)25-19-7-2-1-6-17(18)19/h1-7,12-13H,8-11,14H2,(H,24,27)(H,25,26)
• InChIKey: ZLMHKBFRRNNRTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-{[4-(3-fluorophenyl)tetrahydro-2H-pyran-4-yl]methyl}-2-oxo-1,2-dihydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.354899
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5812562
• LogD (pH = 7.4): 2.5812562
• Log P: 2.5812566
• 摩尔折射率: 106.0003 cm^3
• 极化性: 39.469296 Å^3
• 极化表面积: 67.43 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: 3
• 质子供体: 2
• Log P: 2.31
• LOG S: -3.95
• 极化表面积: 71.19 Å^2
• 可自由旋转的化学键: 4