methyl 3-[(2,3-dihydro-1-benzofuran-2-ylformamido)methyl]-5-(1,3-dimethyl-1H-pyrazole-5-amido)benzoate

• ChemBase编号: 451431
• 分子式: C24H24N4O5
• 平均质量: 448.47116
• 单一同位素质量: 448.17466989
• SMILES: c1(n(nc(c1)C)C)C(=O)Nc1cc(C(=O)OC)cc(c1)CNC(=O)C1Oc2c(C1)cccc2
• Canonical SMILES: COC(=O)c1cc(CNC(=O)C2Cc3c(O2)cccc3)cc(c1)NC(=O)c1cc(nn1C)C
• InChI: InChI=1S/C24H24N4O5/c1-14-8-19(28(2)27-14)22(29)26-18-10-15(9-17(11-18)24(31)32-3)13-25-23(30)21-12-16-6-4-5-7-20(16)33-21/h4-11,21H,12-13H2,1-3H3,(H,25,30)(H,26,29)
• InChIKey: WMMNJESKUISGKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(2,3-dihydro-1-benzofuran-2-ylformamido)methyl]-5-(1,3-dimethyl-1H-pyrazole-5-amido)benzoate
• IUPAC传统名: methyl 3-[(2,3-dihydro-1-benzofuran-2-ylformamido)methyl]-5-(2,5-dimethylpyrazole-3-amido)benzoate
• 别名: methyl 3-{[(2,3-dihydro-1-benzofuran-2-ylcarbonyl)amino]methyl}-5-{[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]amino}benzoate

理论计算性质

JChem

• Acid pKa: 12.539162
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.261128
• LogD (pH = 7.4): 2.2611985
• Log P: 2.2612023
• 摩尔折射率: 133.9234 cm^3
• 极化性: 45.849205 Å^3
• 极化表面积: 111.55 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: 7
• 质子供体: 2
• Log P: 2.2
• LOG S: -5.87
• 极化表面积: 111.55 Å^2
• 可自由旋转的化学键: 6