1-(4-fluorophenyl)-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}cyclopropane-1-carboxamide

• ChemBase编号: 330115
• 分子式: C20H18FN3O2
• 平均质量: 351.3742232
• 单一同位素质量: 351.13830505
• SMILES: C1(C(=O)N(Cc2cc(no2)c2ccncc2)C)(CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)N(Cc1onc(c1)c1ccncc1)C
• InChI: InChI=1S/C20H18FN3O2/c1-24(13-17-12-18(23-26-17)14-6-10-22-11-7-14)19(25)20(8-9-20)15-2-4-16(21)5-3-15/h2-7,10-12H,8-9,13H2,1H3
• InChIKey: GHHVROWXMQGVGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-fluorophenyl)-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}cyclopropane-1-carboxamide
• 别名: 1-(4-fluorophenyl)-N-methyl-N-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8490095
• LogD (pH = 7.4): 2.8537424
• Log P: 2.8538032
• 摩尔折射率: 95.0103 cm^3
• 极化性: 37.137035 Å^3
• 极化表面积: 59.23 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: 0
• Log P: 1.16
• LOG S: -2.75
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5