methyl 3-(1,3-dimethyl-1H-pyrazole-5-amido)-5-{[(5-methyl-3-phenyl-1,2-oxazol-4-yl)formamido]methyl}benzoate

• ChemBase编号: 466674
• 分子式: C26H25N5O5
• 平均质量: 487.5072
• 单一同位素质量: 487.18556893
• SMILES: c1(n(nc(c1)C)C)C(=O)Nc1cc(C(=O)OC)cc(c1)CNC(=O)c1c(noc1C)c1ccccc1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2c(C)onc2c2ccccc2)cc(c1)NC(=O)c1cc(nn1C)C
• InChI: InChI=1S/C26H25N5O5/c1-15-10-21(31(3)29-15)24(32)28-20-12-17(11-19(13-20)26(34)35-4)14-27-25(33)22-16(2)36-30-23(22)18-8-6-5-7-9-18/h5-13H,14H2,1-4H3,(H,27,33)(H,28,32)
• InChIKey: ZZYFHPBWSBAWSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(1,3-dimethyl-1H-pyrazole-5-amido)-5-{[(5-methyl-3-phenyl-1,2-oxazol-4-yl)formamido]methyl}benzoate
• IUPAC传统名: methyl 3-(2,5-dimethylpyrazole-3-amido)-5-{[(5-methyl-3-phenyl-1,2-oxazol-4-yl)formamido]methyl}benzoate
• 别名: methyl 3-{[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]amino}-5-({[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]amino}methyl)benzoate

理论计算性质

JChem

• Acid pKa: 12.582846
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9437354
• LogD (pH = 7.4): 2.9438071
• Log P: 2.943811
• 摩尔折射率: 146.9328 cm^3
• 极化性: 50.687756 Å^3
• 极化表面积: 128.35 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: 2.62
• LOG S: -7.38
• 极化表面积: 128.35 Å^2
• 可自由旋转的化学键: 7