N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-7-fluoro-2-oxo-N-(propan-2-yl)-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 631908
• 分子式: C18H21FN4O3
• 平均质量: 360.3827432
• 单一同位素质量: 360.15976877
• SMILES: C(=O)(C1c2c(NC(=O)C1)cc(cc2)F)N(Cc1nnc(o1)CC)C(C)C
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)C1CC(=O)Nc2c1ccc(c2)F)C(C)C
• InChI: InChI=1S/C18H21FN4O3/c1-4-16-21-22-17(26-16)9-23(10(2)3)18(25)13-8-15(24)20-14-7-11(19)5-6-12(13)14/h5-7,10,13H,4,8-9H2,1-3H3,(H,20,24)
• InChIKey: QBVMSGXGYBLDMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-7-fluoro-2-oxo-N-(propan-2-yl)-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-7-fluoro-N-isopropyl-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-7-fluoro-N-isopropyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.253497
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.89853764
• LogD (pH = 7.4): 0.8985371
• Log P: 0.8985377
• 摩尔折射率: 95.358 cm^3
• 极化性: 34.819237 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: 1.65
• LOG S: -3.24
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5