5-methoxy-N-(5-methyl-2-pentanamidophenyl)furan-2-carboxamide

• ChemBase编号: 376040
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: c1(C(=O)Nc2c(NC(=O)CCCC)ccc(c2)C)oc(cc1)OC
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1NC(=O)c1ccc(o1)OC)C
• InChI: InChI=1S/C18H22N2O4/c1-4-5-6-16(21)19-13-8-7-12(2)11-14(13)20-18(22)15-9-10-17(23-3)24-15/h7-11H,4-6H2,1-3H3,(H,19,21)(H,20,22)
• InChIKey: IPGPGYSIGKUQCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N-(5-methyl-2-pentanamidophenyl)furan-2-carboxamide
• IUPAC传统名: 5-methoxy-N-(5-methyl-2-pentanamidophenyl)furan-2-carboxamide
• 别名: 5-methoxy-N-[5-methyl-2-(pentanoylamino)phenyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 10.88412
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3978002
• LogD (pH = 7.4): 3.3976667
• Log P: 3.3978019
• 摩尔折射率: 93.432 cm^3
• 极化性: 34.521015 Å^3
• 极化表面积: 80.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.92
• LOG S: -4.11
• 极化表面积: 80.57 Å^2
• 可自由旋转的化学键: 7