N,N-bis(furan-2-ylmethyl)-N'-(4-methylphenyl)propanediamide

• ChemBase编号: 706494
• 分子式: C20H20N2O4
• 平均质量: 352.3838
• 单一同位素质量: 352.14230713
• SMILES: C(=O)(N(Cc1occc1)Cc1occc1)CC(=O)Nc1ccc(cc1)C
• Canonical SMILES: O=C(CC(=O)N(Cc1ccco1)Cc1ccco1)Nc1ccc(cc1)C
• InChI: InChI=1S/C20H20N2O4/c1-15-6-8-16(9-7-15)21-19(23)12-20(24)22(13-17-4-2-10-25-17)14-18-5-3-11-26-18/h2-11H,12-14H2,1H3,(H,21,23)
• InChIKey: GQHMHKSWMSHVKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-bis(furan-2-ylmethyl)-N'-(4-methylphenyl)propanediamide
• IUPAC传统名: N,N-bis(furan-2-ylmethyl)-N'-(4-methylphenyl)propanediamide
• 别名: N,N-bis(2-furylmethyl)-N'-(4-methylphenyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.126576
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.826455
• LogD (pH = 7.4): 2.8264542
• Log P: 2.826455
• 摩尔折射率: 97.9289 cm^3
• 极化性: 36.636845 Å^3
• 极化表面积: 75.69 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: 1
• Log P: 2.83
• LOG S: -4.19
• 极化表面积: 75.69 Å^2
• 可自由旋转的化学键: 7