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

• ChemBase编号: 831069
• 分子式: C22H20N2O6
• 平均质量: 408.404
• 单一同位素质量: 408.13213637
• SMILES: C(=O)(c1occc1)Nc1cc(C(=O)OC)cc(c1)CNC(=O)c1c(OC)cccc1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2ccccc2OC)cc(c1)NC(=O)c1ccco1
• InChI: InChI=1S/C22H20N2O6/c1-28-18-7-4-3-6-17(18)20(25)23-13-14-10-15(22(27)29-2)12-16(11-14)24-21(26)19-8-5-9-30-19/h3-12H,13H2,1-2H3,(H,23,25)(H,24,26)
• InChIKey: QMLMGIOXOUQYIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.447336
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7699678
• LogD (pH = 7.4): 2.7696025
• Log P: 2.7699723
• 摩尔折射率: 111.0586 cm^3
• 极化性: 41.066875 Å^3
• 极化表面积: 106.87 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: 6
• 质子供体: 2
• Log P: 3.08
• LOG S: -5.47
• 极化表面积: 106.87 Å^2
• 可自由旋转的化学键: 6