7-fluoro-2-methyl-4-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]quinoline

• ChemBase编号: 823795
• 分子式: C19H18FN3O2
• 平均质量: 339.3635232
• 单一同位素质量: 339.13830505
• SMILES: C(=O)(N1C(c2onc(c2)C)CCC1)c1c2c(nc(c1)C)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N1CCCC1c1onc(c1)C)C
• InChI: InChI=1S/C19H18FN3O2/c1-11-8-15(14-6-5-13(20)10-16(14)21-11)19(24)23-7-3-4-17(23)18-9-12(2)22-25-18/h5-6,8-10,17H,3-4,7H2,1-2H3
• InChIKey: DYEHDOZYHMYMDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-methyl-4-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]quinoline
• IUPAC传统名: 7-fluoro-2-methyl-4-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]quinoline
• 别名: 7-fluoro-2-methyl-4-{[2-(3-methyl-5-isoxazolyl)-1-pyrrolidinyl]carbonyl}quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.307816
• LogD (pH = 7.4): 2.3089054
• Log P: 2.3089194
• 摩尔折射率: 91.3938 cm^3
• 极化性: 35.179073 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.5
• LOG S: -2.96
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 2