N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-7-fluoro-2-methylquinoline-4-carboxamide

• ChemBase编号: 723284
• 分子式: C19H20FN3O2
• 平均质量: 341.3794032
• 单一同位素质量: 341.15395512
• SMILES: n1oc(c(c1C)CCCNC(=O)c1c2c(nc(c1)C)cc(cc2)F)C
• Canonical SMILES: Cc1nc2cc(F)ccc2c(c1)C(=O)NCCCc1c(C)noc1C
• InChI: InChI=1S/C19H20FN3O2/c1-11-9-17(16-7-6-14(20)10-18(16)22-11)19(24)21-8-4-5-15-12(2)23-25-13(15)3/h6-7,9-10H,4-5,8H2,1-3H3,(H,21,24)
• InChIKey: JQMCLXPURNGIFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-7-fluoro-2-methylquinoline-4-carboxamide
• IUPAC传统名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-7-fluoro-2-methylquinoline-4-carboxamide
• 别名: N-[3-(3,5-dimethyl-4-isoxazolyl)propyl]-7-fluoro-2-methyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.0488615
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.631145
• LogD (pH = 7.4): 2.632452
• Log P: 2.6324687
• 摩尔折射率: 93.9141 cm^3
• 极化性: 35.826706 Å^3
• 极化表面积: 68.02 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: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.25
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5