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

• ChemBase编号: 494085
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: c1(C(=O)Nc2c(NC(=O)CCCC)ccc(c2)C)oc(cc1)COC
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1NC(=O)c1ccc(o1)COC)C
• InChI: InChI=1S/C19H24N2O4/c1-4-5-6-18(22)20-15-9-7-13(2)11-16(15)21-19(23)17-10-8-14(25-17)12-24-3/h7-11H,4-6,12H2,1-3H3,(H,20,22)(H,21,23)
• InChIKey: OJHUUWIUTUOXLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.966448
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2619586
• LogD (pH = 7.4): 3.2618482
• Log P: 3.26196
• 摩尔折射率: 99.1601 cm^3
• 极化性: 36.36431 Å^3
• 极化表面积: 80.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.5
• LOG S: -3.85
• 极化表面积: 80.57 Å^2
• 可自由旋转的化学键: 8