N-[2-(4-{[4-(4-fluorophenyl)-4-oxobutanamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]oxolane-2-carboxamide

• ChemBase编号: 377292
• 分子式: C26H26FN3O5
• 平均质量: 479.5001432
• 单一同位素质量: 479.18564917
• SMILES: c1(nc(c(o1)C)CNC(=O)CCC(=O)c1ccc(cc1)F)c1c(NC(=O)C2OCCC2)cccc1
• Canonical SMILES: O=C(NCc1nc(oc1C)c1ccccc1NC(=O)C1CCCO1)CCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C26H26FN3O5/c1-16-21(15-28-24(32)13-12-22(31)17-8-10-18(27)11-9-17)30-26(35-16)19-5-2-3-6-20(19)29-25(33)23-7-4-14-34-23/h2-3,5-6,8-11,23H,4,7,12-15H2,1H3,(H,28,32)(H,29,33)
• InChIKey: XKFSRSBJASUPPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-{[4-(4-fluorophenyl)-4-oxobutanamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]oxolane-2-carboxamide
• IUPAC传统名: N-[2-(4-{[4-(4-fluorophenyl)-4-oxobutanamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]oxolane-2-carboxamide
• 别名: N-{2-[4-({[4-(4-fluorophenyl)-4-oxobutanoyl]amino}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 11.732841
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5686986
• LogD (pH = 7.4): 2.568683
• Log P: 2.568702
• 摩尔折射率: 137.9432 cm^3
• 极化性: 48.49081 Å^3
• 极化表面积: 110.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.32
• LOG S: -5.52
• 极化表面积: 110.53 Å^2
• 可自由旋转的化学键: 9