8-fluoro-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}quinoline-2-carboxamide

• ChemBase编号: 682189
• 分子式: C20H15FN4O2
• 平均质量: 362.3571032
• 单一同位素质量: 362.11790396
• SMILES: n1c(C(=O)N(Cc2cc(no2)c2ccncc2)C)ccc2c1c(F)ccc2
• Canonical SMILES: CN(C(=O)c1ccc2c(n1)c(F)ccc2)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C20H15FN4O2/c1-25(12-15-11-18(24-27-15)13-7-9-22-10-8-13)20(26)17-6-5-14-3-2-4-16(21)19(14)23-17/h2-11H,12H2,1H3
• InChIKey: LDZNYEBNCGJAJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}quinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}quinoline-2-carboxamide
• 别名: 8-fluoro-N-methyl-N-[(3-pyridin-4-ylisoxazol-5-yl)methyl]quinoline-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7770746
• LogD (pH = 7.4): 2.7818074
• Log P: 2.781868
• 摩尔折射率: 97.2349 cm^3
• 极化性: 38.747272 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.55
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4