5-(4-methoxyphenyl)-N-[1-(methylcarbamoyl)cyclohexyl]furan-2-carboxamide

• ChemBase编号: 343940
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: c1(oc(cc1)c1ccc(cc1)OC)C(=O)NC1(C(=O)NC)CCCCC1
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)NC1(CCCCC1)C(=O)NC
• InChI: InChI=1S/C20H24N2O4/c1-21-19(24)20(12-4-3-5-13-20)22-18(23)17-11-10-16(26-17)14-6-8-15(25-2)9-7-14/h6-11H,3-5,12-13H2,1-2H3,(H,21,24)(H,22,23)
• InChIKey: MUWIQNMLXJIILY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methoxyphenyl)-N-[1-(methylcarbamoyl)cyclohexyl]furan-2-carboxamide
• IUPAC传统名: 5-(4-methoxyphenyl)-N-[1-(methylcarbamoyl)cyclohexyl]furan-2-carboxamide
• 别名: 5-(4-methoxyphenyl)-N-{1-[(methylamino)carbonyl]cyclohexyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 14.576202
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4394984
• LogD (pH = 7.4): 2.4394984
• Log P: 2.4394984
• 摩尔折射率: 97.7584 cm^3
• 极化性: 38.71173 Å^3
• 极化表面积: 80.57 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: 2.25
• LOG S: -3.72
• 极化表面积: 80.57 Å^2
• 可自由旋转的化学键: 5