N-(but-2-yn-1-yl)-N'-(2,4-dimethylphenyl)-N-(furan-2-ylmethyl)propanediamide

• ChemBase编号: 369774
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: C(=O)(CC(=O)Nc1c(cc(cc1)C)C)N(Cc1occc1)CC#CC
• Canonical SMILES: CC#CCN(C(=O)CC(=O)Nc1ccc(cc1C)C)Cc1ccco1
• InChI: InChI=1S/C20H22N2O3/c1-4-5-10-22(14-17-7-6-11-25-17)20(24)13-19(23)21-18-9-8-15(2)12-16(18)3/h6-9,11-12H,10,13-14H2,1-3H3,(H,21,23)
• InChIKey: KANKZOFPDTYEMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(but-2-yn-1-yl)-N'-(2,4-dimethylphenyl)-N-(furan-2-ylmethyl)propanediamide
• IUPAC传统名: N-(but-2-yn-1-yl)-N'-(2,4-dimethylphenyl)-N-(furan-2-ylmethyl)propanediamide
• 别名: N-but-2-yn-1-yl-N'-(2,4-dimethylphenyl)-N-(2-furylmethyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.121949
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.61967
• LogD (pH = 7.4): 3.619669
• Log P: 3.61967
• 摩尔折射率: 99.0476 cm^3
• 极化性: 36.356575 Å^3
• 极化表面积: 62.55 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: 3
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.23
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 7