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

• ChemBase编号: 580195
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: C(=O)(CC(=O)Nc1ccc(cc1)C)NC(C1=CCCCC1)C
• Canonical SMILES: O=C(CC(=O)NC(C1=CCCCC1)C)Nc1ccc(cc1)C
• InChI: InChI=1S/C18H24N2O2/c1-13-8-10-16(11-9-13)20-18(22)12-17(21)19-14(2)15-6-4-3-5-7-15/h6,8-11,14H,3-5,7,12H2,1-2H3,(H,19,21)(H,20,22)
• InChIKey: IIDMUQOUZOGPFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.197635
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.236572
• LogD (pH = 7.4): 3.2365713
• Log P: 3.236572
• 摩尔折射率: 89.962 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.31
• LOG S: -4.22
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 5