6-fluoro-N-methyl-2-oxo-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 770765
• 分子式: C18H21FN4O3
• 平均质量: 360.3827432
• 单一同位素质量: 360.15976877
• SMILES: n1c(onc1CCN(C(=O)C1c2c(NC(=O)C1)ccc(c2)F)C)C(C)C
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)N(CCc1noc(n1)C(C)C)C)F
• InChI: InChI=1S/C18H21FN4O3/c1-10(2)17-21-15(22-26-17)6-7-23(3)18(25)13-9-16(24)20-14-5-4-11(19)8-12(13)14/h4-5,8,10,13H,6-7,9H2,1-3H3,(H,20,24)
• InChIKey: MTZGBJOPXLXSKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-N-methyl-2-oxo-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-fluoro-N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-fluoro-N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.933338
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2514112
• LogD (pH = 7.4): 2.251411
• Log P: 2.2514112
• 摩尔折射率: 95.3387 cm^3
• 极化性: 34.819595 Å^3
• 极化表面积: 88.33 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: 1
• Log P: 1.09
• LOG S: -2.76
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5