N-[2-(cyclohex-1-en-1-yl)ethyl]-3-cyclopropaneamido-4-methylbenzamide

• ChemBase编号: 434082
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: C(=O)(Nc1cc(C(=O)NCCC2=CCCCC2)ccc1C)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1cc(ccc1C)C(=O)NCCC1=CCCCC1
• InChI: InChI=1S/C20H26N2O2/c1-14-7-8-17(13-18(14)22-20(24)16-9-10-16)19(23)21-12-11-15-5-3-2-4-6-15/h5,7-8,13,16H,2-4,6,9-12H2,1H3,(H,21,23)(H,22,24)
• InChIKey: HADSYXOEGQKYNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-3-cyclopropaneamido-4-methylbenzamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-3-cyclopropaneamido-4-methylbenzamide
• 别名: N-(2-cyclohex-1-en-1-ylethyl)-3-[(cyclopropylcarbonyl)amino]-4-methylbenzamide

理论计算性质

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.07
• LOG S: -4.2
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 2
• LogD (pH = 5.5): 3.6538086
• LogD (pH = 7.4): 3.6538086
• Log P: 3.6538088
• 摩尔折射率: 98.6095 cm^3
• 极化性: 36.518795 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
• Acid pKa: 13.764232
• 质子受体: 2