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

• ChemBase编号: 536015
• 分子式: C20H23FN6O2
• 平均质量: 398.4340232
• 单一同位素质量: 398.18665223
• SMILES: c1(nc(oc1)CN1CCN(c2c(F)cccc2)CC1)C(=O)N(Cc1ncc[nH]1)C
• Canonical SMILES: CN(C(=O)c1coc(n1)CN1CCN(CC1)c1ccccc1F)Cc1ncc[nH]1
• InChI: InChI=1S/C20H23FN6O2/c1-25(12-18-22-6-7-23-18)20(28)16-14-29-19(24-16)13-26-8-10-27(11-9-26)17-5-3-2-4-15(17)21/h2-7,14H,8-13H2,1H3,(H,22,23)
• InChIKey: XTWKTHJPIXQJDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.607079
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3521911
• LogD (pH = 7.4): 1.145933
• Log P: 1.1736544
• 摩尔折射率: 106.7963 cm^3
• 极化性: 39.7079 Å^3
• 极化表面积: 81.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.13
• LOG S: -3.3
• 极化表面积: 81.5 Å^2
• 可自由旋转的化学键: 6