7-fluoro-N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 671849
• 分子式: C18H20FN5O3
• 平均质量: 373.3815032
• 单一同位素质量: 373.15501775
• SMILES: c1(C(=O)NC(c2n(cnn2)CCCOC)C)c2c([nH]c(=O)c1)cc(cc2)F
• Canonical SMILES: COCCCn1cnnc1C(NC(=O)c1cc(=O)[nH]c2c1ccc(c2)F)C
• InChI: InChI=1S/C18H20FN5O3/c1-11(17-23-20-10-24(17)6-3-7-27-2)21-18(26)14-9-16(25)22-15-8-12(19)4-5-13(14)15/h4-5,8-11H,3,6-7H2,1-2H3,(H,21,26)(H,22,25)
• InChIKey: AJXQMTBQSCGRHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-N-{1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl}-2-oxo-1H-quinoline-4-carboxamide
• 别名: 7-fluoro-N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-2-oxo-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.207631
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.17169563
• LogD (pH = 7.4): 0.17179988
• Log P: 0.17180736
• 摩尔折射率: 100.6238 cm^3
• 极化性: 36.153885 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.46
• LOG S: -2.31
• 极化表面积: 101.9 Å^2
• 可自由旋转的化学键: 7