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

• ChemBase编号: 697864
• 分子式: C22H20N2O5
• 平均质量: 392.4046
• 单一同位素质量: 392.13722175
• SMILES: C(=O)(c1occc1)Nc1cc(C(=O)OC)cc(c1)CNC(=O)c1cc(ccc1)C
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2cccc(c2)C)cc(c1)NC(=O)c1ccco1
• InChI: InChI=1S/C22H20N2O5/c1-14-5-3-6-16(9-14)20(25)23-13-15-10-17(22(27)28-2)12-18(11-15)24-21(26)19-7-4-8-29-19/h3-12H,13H2,1-2H3,(H,23,25)(H,24,26)
• InChIKey: YDUMKFRRJZAYJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.447427
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4410603
• LogD (pH = 7.4): 3.4406953
• Log P: 3.441065
• 摩尔折射率: 109.6366 cm^3
• 极化性: 40.284702 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: 3.45
• LOG S: -6.03
• 极化表面积: 97.64 Å^2
• 可自由旋转的化学键: 6