N-cyclohexyl-3-[2-(furan-2-yl)-2-oxoacetamido]-2-methylbenzamide

• ChemBase编号: 652137
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: C(=O)(C(=O)Nc1c(c(C(=O)NC2CCCCC2)ccc1)C)c1occc1
• Canonical SMILES: O=C(C(=O)Nc1cccc(c1C)C(=O)NC1CCCCC1)c1ccco1
• InChI: InChI=1S/C20H22N2O4/c1-13-15(19(24)21-14-7-3-2-4-8-14)9-5-10-16(13)22-20(25)18(23)17-11-6-12-26-17/h5-6,9-12,14H,2-4,7-8H2,1H3,(H,21,24)(H,22,25)
• InChIKey: MWSANQSAMLOIKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-[2-(furan-2-yl)-2-oxoacetamido]-2-methylbenzamide
• IUPAC传统名: N-cyclohexyl-3-[2-(furan-2-yl)-2-oxoacetamido]-2-methylbenzamide
• 别名: N-cyclohexyl-3-{[2-furyl(oxo)acetyl]amino}-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 11.322725
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3720434
• LogD (pH = 7.4): 3.371995
• Log P: 3.3720443
• 摩尔折射率: 98.9544 cm^3
• 极化性: 36.668507 Å^3
• 极化表面积: 88.41 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: 4
• 质子供体: 2
• Log P: 2.94
• LOG S: -4.29
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 5