N-tert-butyl-2-methyl-3-(4-methyl-2-oxopentanamido)benzamide

• ChemBase编号: 581889
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: C(=O)(c1c(c(NC(=O)C(=O)CC(C)C)ccc1)C)NC(C)(C)C
• Canonical SMILES: CC(CC(=O)C(=O)Nc1cccc(c1C)C(=O)NC(C)(C)C)C
• InChI: InChI=1S/C18H26N2O3/c1-11(2)10-15(21)17(23)19-14-9-7-8-13(12(14)3)16(22)20-18(4,5)6/h7-9,11H,10H2,1-6H3,(H,19,23)(H,20,22)
• InChIKey: HIBRKEJDEXYXFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-2-methyl-3-(4-methyl-2-oxopentanamido)benzamide
• IUPAC传统名: N-tert-butyl-2-methyl-3-(4-methyl-2-oxopentanamido)benzamide
• 别名: N-(tert-butyl)-2-methyl-3-[(4-methyl-2-oxopentanoyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 11.63102
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5739963
• LogD (pH = 7.4): 3.5739727
• Log P: 3.5739968
• 摩尔折射率: 92.8654 cm^3
• 极化性: 34.613216 Å^3
• 极化表面积: 75.27 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: 2
• Log P: 2.24
• LOG S: -3.44
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 6