N-{4-[butyl(methyl)carbamoyl]-2-methylphenyl}furan-2-carboxamide

• ChemBase编号: 471969
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: C(=O)(Nc1c(cc(C(=O)N(CCCC)C)cc1)C)c1occc1
• Canonical SMILES: CCCCN(C(=O)c1ccc(c(c1)C)NC(=O)c1ccco1)C
• InChI: InChI=1S/C18H22N2O3/c1-4-5-10-20(3)18(22)14-8-9-15(13(2)12-14)19-17(21)16-7-6-11-23-16/h6-9,11-12H,4-5,10H2,1-3H3,(H,19,21)
• InChIKey: FXHMBNCSUIKGSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[butyl(methyl)carbamoyl]-2-methylphenyl}furan-2-carboxamide
• IUPAC传统名: N-{4-[butyl(methyl)carbamoyl]-2-methylphenyl}furan-2-carboxamide
• 别名: N-(4-{[butyl(methyl)amino]carbonyl}-2-methylphenyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 11.33001
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2606893
• LogD (pH = 7.4): 3.2606416
• Log P: 3.2606902
• 摩尔折射率: 91.769 cm^3
• 极化性: 33.618305 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.37
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 6