N-[3-(tert-butylcarbamoyl)-2-methylphenyl]-3-methylfuran-2-carboxamide

• ChemBase编号: 559689
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: C(=O)(c1c(cco1)C)Nc1c(c(C(=O)NC(C)(C)C)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1C)NC(=O)c1occc1C)NC(C)(C)C
• InChI: InChI=1S/C18H22N2O3/c1-11-9-10-23-15(11)17(22)19-14-8-6-7-13(12(14)2)16(21)20-18(3,4)5/h6-10H,1-5H3,(H,19,22)(H,20,21)
• InChIKey: YZUTVPAARPBQHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(tert-butylcarbamoyl)-2-methylphenyl]-3-methylfuran-2-carboxamide
• IUPAC传统名: N-[3-(tert-butylcarbamoyl)-2-methylphenyl]-3-methylfuran-2-carboxamide
• 别名: N-{3-[(tert-butylamino)carbonyl]-2-methylphenyl}-3-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 11.395793
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.2804954
• LogD (pH = 7.4): 3.2804544
• Log P: 3.2804961
• 摩尔折射率: 91.8455 cm^3
• 极化性: 33.54281 Å^3
• 极化表面积: 71.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.74
• LOG S: -2.98
• 极化表面积: 71.34 Å^2
• 可自由旋转的化学键: 4