N'-[2-(cyclohex-1-en-1-yl)ethyl]-N-(2,4-dimethoxyphenyl)propanediamide

• ChemBase编号: 434752
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: C(=O)(Nc1c(cc(cc1)OC)OC)CC(=O)NCCC1=CCCCC1
• Canonical SMILES: COc1ccc(c(c1)OC)NC(=O)CC(=O)NCCC1=CCCCC1
• InChI: InChI=1S/C19H26N2O4/c1-24-15-8-9-16(17(12-15)25-2)21-19(23)13-18(22)20-11-10-14-6-4-3-5-7-14/h6,8-9,12H,3-5,7,10-11,13H2,1-2H3,(H,20,22)(H,21,23)
• InChIKey: XUJYXMIGTJBYOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-[2-(cyclohex-1-en-1-yl)ethyl]-N-(2,4-dimethoxyphenyl)propanediamide
• IUPAC传统名: N'-[2-(cyclohex-1-en-1-yl)ethyl]-N-(2,4-dimethoxyphenyl)propanediamide
• 别名: N-(2-cyclohex-1-en-1-ylethyl)-N'-(2,4-dimethoxyphenyl)malonamide

理论计算性质

JChem

• Acid pKa: 12.432858
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.279894
• LogD (pH = 7.4): 2.2798903
• Log P: 2.2798944
• 摩尔折射率: 98.1834 cm^3
• 极化性: 37.06734 Å^3
• 极化表面积: 76.66 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: 4
• 质子供体: 2
• Log P: 2.42
• LOG S: -3.79
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 8