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

• ChemBase编号: 474727
• 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)c2ncccc2)C)(CC1)c1c(F)cccc1
• Canonical SMILES: CN(C(=O)C1(CC1)c1ccccc1F)Cc1onc(c1)c1ccccn1
• InChI: InChI=1S/C20H18FN3O2/c1-24(13-14-12-18(23-26-14)17-8-4-5-11-22-17)19(25)20(9-10-20)15-6-2-3-7-16(15)21/h2-8,11-12H,9-10,13H2,1H3
• InChIKey: VKFJMVQSBRMUEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2396448
• LogD (pH = 7.4): 3.2396533
• Log P: 3.2396533
• 摩尔折射率: 94.6383 cm^3
• 极化性: 37.14513 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: 2.1
• LOG S: -3.56
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5