methyl 3-(furan-2-amido)-5-{[2-(2-methylphenyl)acetamido]methyl}benzoate

• ChemBase编号: 660283
• 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)Cc1c(C)cccc1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)Cc2ccccc2C)cc(c1)NC(=O)c1ccco1
• InChI: InChI=1S/C23H22N2O5/c1-15-6-3-4-7-17(15)13-21(26)24-14-16-10-18(23(28)29-2)12-19(11-16)25-22(27)20-8-5-9-30-20/h3-12H,13-14H2,1-2H3,(H,24,26)(H,25,27)
• InChIKey: HIGGKLYOKHBEDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(furan-2-amido)-5-{[2-(2-methylphenyl)acetamido]methyl}benzoate
• IUPAC传统名: methyl 3-(furan-2-amido)-5-{[2-(2-methylphenyl)acetamido]methyl}benzoate
• 别名: methyl 3-(2-furoylamino)-5-({[(2-methylphenyl)acetyl]amino}methyl)benzoate

理论计算性质

JChem

• Acid pKa: 10.44746
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4212258
• LogD (pH = 7.4): 3.4208608
• Log P: 3.4212306
• 摩尔折射率: 113.688 cm^3
• 极化性: 42.332108 Å^3
• 极化表面积: 97.64 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: 5
• 质子供体: 2
• Log P: 2.82
• LOG S: -5.55
• 极化表面积: 97.64 Å^2
• 可自由旋转的化学键: 7