N-[3-(4-{[2-(2-chloro-6-fluorophenyl)acetamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-2-methylfuran-3-carboxamide

• ChemBase编号: 333720
• 分子式: C25H21ClFN3O4
• 平均质量: 481.9033432
• 单一同位素质量: 481.12046207
• SMILES: n1c(oc(c1CNC(=O)Cc1c(F)cccc1Cl)C)c1cc(NC(=O)c2c(occ2)C)ccc1
• Canonical SMILES: O=C(Cc1c(F)cccc1Cl)NCc1nc(oc1C)c1cccc(c1)NC(=O)c1ccoc1C
• InChI: InChI=1S/C25H21ClFN3O4/c1-14-18(9-10-33-14)24(32)29-17-6-3-5-16(11-17)25-30-22(15(2)34-25)13-28-23(31)12-19-20(26)7-4-8-21(19)27/h3-11H,12-13H2,1-2H3,(H,28,31)(H,29,32)
• InChIKey: OQJTUXIZIINCCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-{[2-(2-chloro-6-fluorophenyl)acetamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-2-methylfuran-3-carboxamide
• IUPAC传统名: N-[3-(4-{[2-(2-chloro-6-fluorophenyl)acetamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-2-methylfuran-3-carboxamide
• 别名: N-{3-[4-({[(2-chloro-6-fluorophenyl)acetyl]amino}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}-2-methyl-3-furamide

理论计算性质

JChem

• Acid pKa: 11.46484
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.178329
• LogD (pH = 7.4): 4.1782994
• Log P: 4.1783338
• 摩尔折射率: 137.3534 cm^3
• 极化性: 47.518402 Å^3
• 极化表面积: 97.37 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: 3.58
• LOG S: -6.98
• 极化表面积: 97.37 Å^2
• 可自由旋转的化学键: 7