N-tert-butyl-3-(3,4-dimethylbenzamido)-2-methylbenzamide

• ChemBase编号: 594743
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: C(=O)(c1c(c(NC(=O)c2cc(c(cc2)C)C)ccc1)C)NC(C)(C)C
• Canonical SMILES: O=C(c1ccc(c(c1)C)C)Nc1cccc(c1C)C(=O)NC(C)(C)C
• InChI: InChI=1S/C21H26N2O2/c1-13-10-11-16(12-14(13)2)19(24)22-18-9-7-8-17(15(18)3)20(25)23-21(4,5)6/h7-12H,1-6H3,(H,22,24)(H,23,25)
• InChIKey: RJFZFQZBOSWRHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-3-(3,4-dimethylbenzamido)-2-methylbenzamide
• IUPAC传统名: N-tert-butyl-3-(3,4-dimethylbenzamido)-2-methylbenzamide
• 别名: N-(tert-butyl)-3-[(3,4-dimethylbenzoyl)amino]-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.719338
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.7336707
• LogD (pH = 7.4): 4.7336707
• Log P: 4.7336707
• 摩尔折射率: 104.4958 cm^3
• 极化性: 38.429893 Å^3
• 极化表面积: 58.2 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: 2
• 质子供体: 2
• Log P: 3.36
• LOG S: -4.54
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 4