2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 695172
• 分子式: C20H25FN4O4
• 平均质量: 404.4353032
• 单一同位素质量: 404.18598352
• SMILES: c1(C(=O)N([C@@H]2[C@@H](O)COC2)C)nc(oc1)CN1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: O[C@H]1COC[C@@H]1N(C(=O)c1coc(n1)CN1CCN(CC1)c1ccccc1F)C
• InChI: InChI=1S/C20H25FN4O4/c1-23(17-12-28-13-18(17)26)20(27)15-11-29-19(22-15)10-24-6-8-25(9-7-24)16-5-3-2-4-14(16)21/h2-5,11,17-18,26H,6-10,12-13H2,1H3/t17-,18-/m0/s1
• InChIKey: TVIWCJLISITIBN-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-methyl-1,3-oxazole-4-carboxamide
• 别名: 2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-N-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]-N-methyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.726324
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5142061
• LogD (pH = 7.4): 0.70240206
• Log P: 0.70541656
• 摩尔折射率: 104.6091 cm^3
• 极化性: 39.462196 Å^3
• 极化表面积: 82.28 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: 6
• 质子供体: 1
• Log P: -0.59
• LOG S: -2.95
• 极化表面积: 82.28 Å^2
• 可自由旋转的化学键: 5