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

• ChemBase编号: 475689
• 分子式: C26H29N5O5
• 平均质量: 491.53896
• 单一同位素质量: 491.21686905
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCc1nc(oc1C)c1ccc(NC(=O)c2oc(cc2)COC)cc1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCc1nc(oc1C)c1ccc(cc1)NC(=O)c1ccc(o1)COC)C
• InChI: InChI=1S/C26H29N5O5/c1-5-6-19-13-22(31(3)30-19)24(32)27-14-21-16(2)35-26(29-21)17-7-9-18(10-8-17)28-25(33)23-12-11-20(36-23)15-34-4/h7-13H,5-6,14-15H2,1-4H3,(H,27,32)(H,28,33)
• InChIKey: HDTQLSIQAGZHEG-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]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(2-{4-[5-(methoxymethyl)furan-2-amido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-2-methyl-5-propylpyrazole-3-carboxamide
• 别名: N-{[2-(4-{[5-(methoxymethyl)-2-furoyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.963329
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.591877
• LogD (pH = 7.4): 2.5918612
• Log P: 2.5919752
• 摩尔折射率: 157.0535 cm^3
• 极化性: 50.532116 Å^3
• 极化表面积: 124.42 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 2.46
• LOG S: -7.58
• 极化表面积: 124.42 Å^2
• 可自由旋转的化学键: 7