1-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine

• ChemBase编号: 612373
• 分子式: C19H21FN6O3
• 平均质量: 400.4068432
• 单一同位素质量: 400.16591678
• SMILES: c1(nc(c(o1)C)CN1CCN(C(=O)c2nc[nH]n2)CC1)c1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1oc(c(n1)CN1CCN(CC1)C(=O)c1n[nH]cn1)C)F
• InChI: InChI=1S/C19H21FN6O3/c1-12-16(23-18(29-12)14-9-13(28-2)3-4-15(14)20)10-25-5-7-26(8-6-25)19(27)17-21-11-22-24-17/h3-4,9,11H,5-8,10H2,1-2H3,(H,21,22,24)
• InChIKey: VSQGFZXYOIBBMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• IUPAC传统名: 1-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• 别名: 1-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 8.226973
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1437422
• LogD (pH = 7.4): 1.3619708
• Log P: 1.4261262
• 摩尔折射率: 115.233 cm^3
• 极化性: 39.009247 Å^3
• 极化表面积: 100.38 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: 7
• 质子供体: 1
• Log P: 1.3
• LOG S: -1.86
• 极化表面积: 100.38 Å^2
• 可自由旋转的化学键: 4