4-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]-7-fluoro-2-methylquinoline

• ChemBase编号: 793267
• 分子式: C20H20FN3O2
• 平均质量: 353.3901032
• 单一同位素质量: 353.15395512
• SMILES: c1(C2N(C(=O)c3c4c(nc(c3)C)cc(cc4)F)CCC2)c(onc1C)C
• Canonical SMILES: Cc1nc2cc(F)ccc2c(c1)C(=O)N1CCCC1c1c(C)noc1C
• InChI: InChI=1S/C20H20FN3O2/c1-11-9-16(15-7-6-14(21)10-17(15)22-11)20(25)24-8-4-5-18(24)19-12(2)23-26-13(19)3/h6-7,9-10,18H,4-5,8H2,1-3H3
• InChIKey: ZXVGWMSARIZEDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5873308
• LogD (pH = 7.4): 2.588465
• Log P: 2.5884795
• 摩尔折射率: 96.666 cm^3
• 极化性: 36.93943 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: 1.96
• LOG S: -3.45
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 2