N-[4-(4-{[(5-chloro-2-fluorophenyl)formamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-5-(methoxymethyl)furan-2-carboxamide

• ChemBase编号: 416788
• 分子式: C25H21ClFN3O5
• 平均质量: 497.9027432
• 单一同位素质量: 497.11537669
• SMILES: n1c(oc(c1CNC(=O)c1c(ccc(c1)Cl)F)C)c1ccc(NC(=O)c2oc(cc2)COC)cc1
• Canonical SMILES: COCc1ccc(o1)C(=O)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)c1cc(Cl)ccc1F
• InChI: InChI=1S/C25H21ClFN3O5/c1-14-21(12-28-23(31)19-11-16(26)5-9-20(19)27)30-25(34-14)15-3-6-17(7-4-15)29-24(32)22-10-8-18(35-22)13-33-2/h3-11H,12-13H2,1-2H3,(H,28,31)(H,29,32)
• InChIKey: MFLRLVXOPWXIAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-{[(5-chloro-2-fluorophenyl)formamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-5-(methoxymethyl)furan-2-carboxamide
• IUPAC传统名: N-[4-(4-{[(5-chloro-2-fluorophenyl)formamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-5-(methoxymethyl)furan-2-carboxamide
• 别名: N-[4-(4-{[(5-chloro-2-fluorobenzoyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-5-(methoxymethyl)-2-furamide

理论计算性质

JChem

• 极化性: 48.10685 Å^3
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 10.954198
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7143798
• LogD (pH = 7.4): 3.714271
• Log P: 3.714386
• 摩尔折射率: 139.4744 cm^3

Provided by Chembridge

• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 2
• Log P: 3.17
• LOG S: -7.52