N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-3-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 571104
• 分子式: C20H18FN5O2
• 平均质量: 379.3876232
• 单一同位素质量: 379.14445306
• SMILES: c1(c(nc([nH]1)CNC(=O)C1ON=C(C1)C)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: CC1=NOC(C1)C(=O)NCc1[nH]c(c(n1)c1cccc(c1)F)c1ccccn1
• InChI: InChI=1S/C20H18FN5O2/c1-12-9-16(28-26-12)20(27)23-11-17-24-18(13-5-4-6-14(21)10-13)19(25-17)15-7-2-3-8-22-15/h2-8,10,16H,9,11H2,1H3,(H,23,27)(H,24,25)
• InChIKey: XRDFYNZTDIXKLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-3-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-3-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: N-{[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}-3-methyl-4,5-dihydroisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.8909855
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0951438
• LogD (pH = 7.4): 2.1285248
• Log P: 2.1290867
• 摩尔折射率: 99.5477 cm^3
• 极化性: 40.737743 Å^3
• 极化表面积: 92.26 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: 5
• 质子供体: 2
• Log P: 2.92
• LOG S: -4.46
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 5