N-cyclohexyl-5-(2,6-dimethoxyphenyl)furan-2-carboxamide

• ChemBase编号: 373454
• 分子式: C19H23NO4
• 平均质量: 329.39022
• 单一同位素质量: 329.16270822
• SMILES: c1(oc(C(=O)NC2CCCCC2)cc1)c1c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1c1ccc(o1)C(=O)NC1CCCCC1)OC
• InChI: InChI=1S/C19H23NO4/c1-22-14-9-6-10-15(23-2)18(14)16-11-12-17(24-16)19(21)20-13-7-4-3-5-8-13/h6,9-13H,3-5,7-8H2,1-2H3,(H,20,21)
• InChIKey: QPLQWPILYQISHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-5-(2,6-dimethoxyphenyl)furan-2-carboxamide
• IUPAC传统名: N-cyclohexyl-5-(2,6-dimethoxyphenyl)furan-2-carboxamide
• 别名: N-cyclohexyl-5-(2,6-dimethoxyphenyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.463345
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1589632
• LogD (pH = 7.4): 3.1589632
• Log P: 3.1589632
• 摩尔折射率: 91.3783 cm^3
• 极化性: 36.345695 Å^3
• 极化表面积: 60.7 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: 1
• Log P: 3.08
• LOG S: -4.23
• 极化表面积: 60.7 Å^2
• 可自由旋转的化学键: 5