N-(2,3-dimethylphenyl)-N'-(3-phenylprop-2-yn-1-yl)-N'-(prop-2-en-1-yl)propanediamide

• ChemBase编号: 671764
• 分子式: C23H24N2O2
• 平均质量: 360.44886
• 单一同位素质量: 360.18377802
• SMILES: C(=O)(CC(=O)Nc1c(c(ccc1)C)C)N(CC#Cc1ccccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)CC(=O)Nc1cccc(c1C)C)CC#Cc1ccccc1
• InChI: InChI=1S/C23H24N2O2/c1-4-15-25(16-9-13-20-11-6-5-7-12-20)23(27)17-22(26)24-21-14-8-10-18(2)19(21)3/h4-8,10-12,14H,1,15-17H2,2-3H3,(H,24,26)
• InChIKey: YSBQLHUFLSQXSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dimethylphenyl)-N'-(3-phenylprop-2-yn-1-yl)-N'-(prop-2-en-1-yl)propanediamide
• IUPAC传统名: N-(2,3-dimethylphenyl)-N'-(3-phenylprop-2-yn-1-yl)-N'-(prop-2-en-1-yl)propanediamide
• 别名: N-allyl-N'-(2,3-dimethylphenyl)-N-(3-phenylprop-2-yn-1-yl)malonamide

理论计算性质

JChem

• Acid pKa: 13.095159
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.7000036
• LogD (pH = 7.4): 4.700003
• Log P: 4.7000036
• 摩尔折射率: 108.3703 cm^3
• 极化性: 41.094425 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.43
• LOG S: -4.76
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 8