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

• ChemBase编号: 322489
• 分子式: C24H24FN3O4
• 平均质量: 437.4634632
• 单一同位素质量: 437.17508448
• SMILES: c1(nc(c(o1)C)CNC(=O)Cc1ccc(F)cc1)c1c(NC(=O)C2OCCC2)cccc1
• Canonical SMILES: O=C(Cc1ccc(cc1)F)NCc1nc(oc1C)c1ccccc1NC(=O)C1CCCO1
• InChI: InChI=1S/C24H24FN3O4/c1-15-20(14-26-22(29)13-16-8-10-17(25)11-9-16)28-24(32-15)18-5-2-3-6-19(18)27-23(30)21-7-4-12-31-21/h2-3,5-6,8-11,21H,4,7,12-14H2,1H3,(H,26,29)(H,27,30)
• InChIKey: FAWBHMSAPCBSLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.728441
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8239367
• LogD (pH = 7.4): 2.8239207
• Log P: 2.82394
• 摩尔折射率: 127.9547 cm^3
• 极化性: 44.732113 Å^3
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.26
• LOG S: -5.53
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 7