methyl 3-benzamido-5-{[(3-methylphenyl)formamido]methyl}benzoate

• ChemBase编号: 334955
• 分子式: C24H22N2O4
• 平均质量: 402.44248
• 单一同位素质量: 402.15795719
• SMILES: C(=O)(Nc1cc(C(=O)OC)cc(c1)CNC(=O)c1cc(ccc1)C)c1ccccc1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2cccc(c2)C)cc(c1)NC(=O)c1ccccc1
• InChI: InChI=1S/C24H22N2O4/c1-16-7-6-10-19(11-16)22(27)25-15-17-12-20(24(29)30-2)14-21(13-17)26-23(28)18-8-4-3-5-9-18/h3-14H,15H2,1-2H3,(H,25,27)(H,26,28)
• InChIKey: MBOAPIPALAHFBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-benzamido-5-{[(3-methylphenyl)formamido]methyl}benzoate
• IUPAC传统名: methyl 3-benzamido-5-{[(3-methylphenyl)formamido]methyl}benzoate
• 别名: methyl 3-(benzoylamino)-5-{[(3-methylbenzoyl)amino]methyl}benzoate

理论计算性质

JChem

• Acid pKa: 12.995261
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.3808184
• LogD (pH = 7.4): 4.3808174
• Log P: 4.3808184
• 摩尔折射率: 117.2457 cm^3
• 极化性: 43.381992 Å^3
• 极化表面积: 84.5 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: 4
• 质子供体: 2
• Log P: 4.27
• LOG S: -6.79
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 6