N'-(3,5-dimethylphenyl)-N-methyl-N-(2-methylprop-2-en-1-yl)propanediamide

• ChemBase编号: 454051
• 分子式: C16H22N2O2
• 平均质量: 274.35808
• 单一同位素质量: 274.16812795
• SMILES: C(=O)(CC(=O)Nc1cc(cc(c1)C)C)N(CC(=C)C)C
• Canonical SMILES: CC(=C)CN(C(=O)CC(=O)Nc1cc(C)cc(c1)C)C
• InChI: InChI=1S/C16H22N2O2/c1-11(2)10-18(5)16(20)9-15(19)17-14-7-12(3)6-13(4)8-14/h6-8H,1,9-10H2,2-5H3,(H,17,19)
• InChIKey: UTRSPAILAQDCIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(3,5-dimethylphenyl)-N-methyl-N-(2-methylprop-2-en-1-yl)propanediamide
• IUPAC传统名: N'-(3,5-dimethylphenyl)-N-methyl-N-(2-methylprop-2-en-1-yl)propanediamide
• 别名: N'-(3,5-dimethylphenyl)-N-methyl-N-(2-methylprop-2-en-1-yl)malonamide

理论计算性质

JChem

• Acid pKa: 13.116457
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.745048
• LogD (pH = 7.4): 2.745047
• Log P: 2.745048
• 摩尔折射率: 82.4078 cm^3
• 极化性: 30.751581 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.81
• LOG S: -3.6
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5