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

• ChemBase编号: 837340
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: C(=O)(CC(=O)NCCC1=CCCCC1)Nc1ccc(cc1)C
• Canonical SMILES: O=C(CC(=O)Nc1ccc(cc1)C)NCCC1=CCCCC1
• InChI: InChI=1S/C18H24N2O2/c1-14-7-9-16(10-8-14)20-18(22)13-17(21)19-12-11-15-5-3-2-4-6-15/h5,7-10H,2-4,6,11-13H2,1H3,(H,19,21)(H,20,22)
• InChIKey: WYKFNUTVBYRKBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.218126
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.108658
• LogD (pH = 7.4): 3.1086576
• Log P: 3.108658
• 摩尔折射率: 90.2982 cm^3
• 极化性: 33.783634 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.4
• LOG S: -4.3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 6