N-[4-methoxy-2-(2-methylpropanamido)phenyl]-2,4,6-trimethylbenzamide

• ChemBase编号: 651346
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: C(=O)(c1c(cc(cc1C)C)C)Nc1c(NC(=O)C(C)C)cc(cc1)OC
• Canonical SMILES: COc1ccc(c(c1)NC(=O)C(C)C)NC(=O)c1c(C)cc(cc1C)C
• InChI: InChI=1S/C21H26N2O3/c1-12(2)20(24)23-18-11-16(26-6)7-8-17(18)22-21(25)19-14(4)9-13(3)10-15(19)5/h7-12H,1-6H3,(H,22,25)(H,23,24)
• InChIKey: AWWBTZHRSDUDFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-methoxy-2-(2-methylpropanamido)phenyl]-2,4,6-trimethylbenzamide
• IUPAC传统名: N-[4-methoxy-2-(2-methylpropanamido)phenyl]-2,4,6-trimethylbenzamide
• 别名: N-[2-(isobutyrylamino)-4-methoxyphenyl]-2,4,6-trimethylbenzamide

理论计算性质

JChem

• Acid pKa: 12.538332
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.928956
• LogD (pH = 7.4): 4.928953
• Log P: 4.928956
• 摩尔折射率: 107.2427 cm^3
• 极化性: 39.309196 Å^3
• 极化表面积: 67.43 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: 2
• Log P: 3.24
• LOG S: -4.55
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 5