4-cyclobutaneamido-N-[2-(cyclohex-1-en-1-yl)ethyl]benzamide

• ChemBase编号: 453389
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: C(=O)(Nc1ccc(C(=O)NCCC2=CCCCC2)cc1)C1CCC1
• Canonical SMILES: O=C(c1ccc(cc1)NC(=O)C1CCC1)NCCC1=CCCCC1
• InChI: InChI=1S/C20H26N2O2/c23-19(21-14-13-15-5-2-1-3-6-15)17-9-11-18(12-10-17)22-20(24)16-7-4-8-16/h5,9-12,16H,1-4,6-8,13-14H2,(H,21,23)(H,22,24)
• InChIKey: QZYAFLXQZAJHFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutaneamido-N-[2-(cyclohex-1-en-1-yl)ethyl]benzamide
• IUPAC传统名: 4-cyclobutaneamido-N-[2-(cyclohex-1-en-1-yl)ethyl]benzamide
• 别名: 4-[(cyclobutylcarbonyl)amino]-N-(2-cyclohex-1-en-1-ylethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.449767
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.584956
• LogD (pH = 7.4): 3.5849557
• Log P: 3.5849562
• 摩尔折射率: 98.1693 cm^3
• 极化性: 36.59543 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: 3.78
• LOG S: -4.81
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 6