N-[(2-{4-[5-(methoxymethyl)furan-2-amido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-2,6-dimethylpyrimidine-4-carboxamide

• ChemBase编号: 741330
• 分子式: C25H25N5O5
• 平均质量: 475.4965
• 单一同位素质量: 475.18556893
• SMILES: n1c(oc(c1CNC(=O)c1nc(nc(c1)C)C)C)c1ccc(NC(=O)c2oc(cc2)COC)cc1
• Canonical SMILES: COCc1ccc(o1)C(=O)Nc1ccc(cc1)c1oc(c(n1)CNC(=O)c1cc(C)nc(n1)C)C
• InChI: InChI=1S/C25H25N5O5/c1-14-11-20(28-16(3)27-14)23(31)26-12-21-15(2)34-25(30-21)17-5-7-18(8-6-17)29-24(32)22-10-9-19(35-22)13-33-4/h5-11H,12-13H2,1-4H3,(H,26,31)(H,29,32)
• InChIKey: WIJLQSSQSSHRBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-{4-[5-(methoxymethyl)furan-2-amido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-2,6-dimethylpyrimidine-4-carboxamide
• IUPAC传统名: N-[(2-{4-[5-(methoxymethyl)furan-2-amido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-2,6-dimethylpyrimidine-4-carboxamide
• 别名: N-{[2-(4-{[5-(methoxymethyl)-2-furoyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,6-dimethyl-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.963044
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.0516775
• LogD (pH = 7.4): 2.0516803
• Log P: 2.0517964
• 摩尔折射率: 139.9614 cm^3
• 极化性: 48.26697 Å^3
• 极化表面积: 132.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 2.27
• LOG S: -6.88
• 极化表面积: 132.38 Å^2
• 可自由旋转的化学键: 7