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

• ChemBase编号: 413864
• 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)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)NCc1cc(NC(=O)c2ccco2)cc(c1)C(=O)OC
• InChI: InChI=1S/C22H20N2O6/c1-28-18-6-3-5-15(12-18)20(25)23-13-14-9-16(22(27)29-2)11-17(10-14)24-21(26)19-7-4-8-30-19/h3-12H,13H2,1-2H3,(H,23,25)(H,24,26)
• InChIKey: KDBMVELOSCIDGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.447402
• 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: 41.06486 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: 3.15
• LOG S: -5.37
• 极化表面积: 106.87 Å^2
• 可自由旋转的化学键: 6