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

• ChemBase编号: 486636
• 分子式: C20H25FN4O4
• 平均质量: 404.4353032
• 单一同位素质量: 404.18598352
• SMILES: c1(nc(oc1)CN1CCN(c2c(F)cccc2)CC1)C(=O)NCC1OCCOC1
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)c1ccccc1F)NCC1COCCO1
• InChI: InChI=1S/C20H25FN4O4/c21-16-3-1-2-4-18(16)25-7-5-24(6-8-25)12-19-23-17(14-29-19)20(26)22-11-15-13-27-9-10-28-15/h1-4,14-15H,5-13H2,(H,22,26)
• InChIKey: FQCGVJVAKQVQTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.211997
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8732517
• LogD (pH = 7.4): 1.0620673
• Log P: 1.0651
• 摩尔折射率: 104.7934 cm^3
• 极化性: 39.531075 Å^3
• 极化表面积: 80.07 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: 6
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.69
• 极化表面积: 80.07 Å^2
• 可自由旋转的化学键: 6