N-(furan-3-ylmethyl)-N,5-dimethyl-2-(2-methylpropanamido)benzamide

• ChemBase编号: 434290
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: c1(C(=O)N(Cc2cocc2)C)c(NC(=O)C(C)C)ccc(c1)C
• Canonical SMILES: O=C(C(C)C)Nc1ccc(cc1C(=O)N(Cc1cocc1)C)C
• InChI: InChI=1S/C18H22N2O3/c1-12(2)17(21)19-16-6-5-13(3)9-15(16)18(22)20(4)10-14-7-8-23-11-14/h5-9,11-12H,10H2,1-4H3,(H,19,21)
• InChIKey: OADYWAQROPQTBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-3-ylmethyl)-N,5-dimethyl-2-(2-methylpropanamido)benzamide
• IUPAC传统名: N-(furan-3-ylmethyl)-N,5-dimethyl-2-(2-methylpropanamido)benzamide
• 别名: N-(3-furylmethyl)-2-(isobutyrylamino)-N,5-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 12.728506
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7806108
• LogD (pH = 7.4): 3.780609
• Log P: 3.7806108
• 摩尔折射率: 91.1614 cm^3
• 极化性: 33.63184 Å^3
• 极化表面积: 62.55 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: 3
• 质子供体: 1
• Log P: 2.8
• LOG S: -3.88
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5