[4-(2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-1,3-oxazole-4-carbonyl)morpholin-3-yl]methanol

• ChemBase编号: 390275
• 分子式: C20H25FN4O4
• 平均质量: 404.4353032
• 单一同位素质量: 404.18598352
• SMILES: c1(C(=O)N2C(COCC2)CO)nc(oc1)CN1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: OCC1COCCN1C(=O)c1coc(n1)CN1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C20H25FN4O4/c21-16-3-1-2-4-18(16)24-7-5-23(6-8-24)11-19-22-17(14-29-19)20(27)25-9-10-28-13-15(25)12-26/h1-4,14-15,26H,5-13H2
• InChIKey: ALNVHTWPBWDMNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-1,3-oxazole-4-carbonyl)morpholin-3-yl]methanol
• IUPAC传统名: [4-(2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-1,3-oxazole-4-carbonyl)morpholin-3-yl]methanol
• 别名: {4-[(2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-1,3-oxazol-4-yl)carbonyl]morpholin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.020028
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4545552
• LogD (pH = 7.4): 0.64263743
• Log P: 0.6456495
• 摩尔折射率: 104.9389 cm^3
• 极化性: 39.46217 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: -0.96
• LOG S: -2.64
• 极化表面积: 82.28 Å^2
• 可自由旋转的化学键: 5