N-ethyl-N'-(3-ethylphenyl)-N-[(5-methylfuran-2-yl)methyl]butanediamide

• ChemBase编号: 542413
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: c1(oc(cc1)C)CN(C(=O)CCC(=O)Nc1cc(ccc1)CC)CC
• Canonical SMILES: CCc1cccc(c1)NC(=O)CCC(=O)N(Cc1ccc(o1)C)CC
• InChI: InChI=1S/C20H26N2O3/c1-4-16-7-6-8-17(13-16)21-19(23)11-12-20(24)22(5-2)14-18-10-9-15(3)25-18/h6-10,13H,4-5,11-12,14H2,1-3H3,(H,21,23)
• InChIKey: ACORTJIMBBUOFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N'-(3-ethylphenyl)-N-[(5-methylfuran-2-yl)methyl]butanediamide
• IUPAC传统名: N-ethyl-N'-(3-ethylphenyl)-N-[(5-methylfuran-2-yl)methyl]succinamide
• 别名: N-ethyl-N'-(3-ethylphenyl)-N-[(5-methyl-2-furyl)methyl]succinamide

理论计算性质

JChem

• Acid pKa: 14.184561
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9753075
• LogD (pH = 7.4): 2.9753075
• Log P: 2.9753075
• 摩尔折射率: 99.9739 cm^3
• 极化性: 37.451427 Å^3
• 极化表面积: 62.55 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: 3
• 质子供体: 1
• Log P: 3.83
• LOG S: -4.97
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 8