methyl 3-{[(3,5-dimethylphenyl)formamido]methyl}-5-(furan-2-amido)benzoate

• ChemBase编号: 645950
• 分子式: C23H22N2O5
• 平均质量: 406.43118
• 单一同位素质量: 406.15287181
• SMILES: C(=O)(c1occc1)Nc1cc(C(=O)OC)cc(c1)CNC(=O)c1cc(cc(c1)C)C
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2cc(C)cc(c2)C)cc(c1)NC(=O)c1ccco1
• InChI: InChI=1S/C23H22N2O5/c1-14-7-15(2)9-17(8-14)21(26)24-13-16-10-18(23(28)29-3)12-19(11-16)25-22(27)20-5-4-6-30-20/h4-12H,13H2,1-3H3,(H,24,26)(H,25,27)
• InChIKey: VPBMCPDOLASODM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[(3,5-dimethylphenyl)formamido]methyl}-5-(furan-2-amido)benzoate
• IUPAC传统名: methyl 3-{[(3,5-dimethylphenyl)formamido]methyl}-5-(furan-2-amido)benzoate
• 别名: methyl 3-{[(3,5-dimethylbenzoyl)amino]methyl}-5-(2-furoylamino)benzoate

理论计算性质

JChem

• Acid pKa: 10.447429
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9544816
• LogD (pH = 7.4): 3.9541166
• Log P: 3.9544864
• 摩尔折射率: 114.6778 cm^3
• 极化性: 42.045105 Å^3
• 极化表面积: 97.64 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: 5
• 质子供体: 2
• Log P: 3.94
• LOG S: -6.56
• 极化表面积: 97.64 Å^2
• 可自由旋转的化学键: 6