N-tert-butyl-3-[3-(2-hydroxyphenyl)propanamido]-2-methylbenzamide

• ChemBase编号: 453678
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: C(=O)(c1c(c(NC(=O)CCc2c(O)cccc2)ccc1)C)NC(C)(C)C
• Canonical SMILES: O=C(Nc1cccc(c1C)C(=O)NC(C)(C)C)CCc1ccccc1O
• InChI: InChI=1S/C21H26N2O3/c1-14-16(20(26)23-21(2,3)4)9-7-10-17(14)22-19(25)13-12-15-8-5-6-11-18(15)24/h5-11,24H,12-13H2,1-4H3,(H,22,25)(H,23,26)
• InChIKey: JAWXMQAJKINVOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-3-[3-(2-hydroxyphenyl)propanamido]-2-methylbenzamide
• IUPAC传统名: N-tert-butyl-3-[3-(2-hydroxyphenyl)propanamido]-2-methylbenzamide
• 别名: N-(tert-butyl)-3-{[3-(2-hydroxyphenyl)propanoyl]amino}-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 9.365877
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.8279378
• LogD (pH = 7.4): 3.8233519
• Log P: 3.8279967
• 摩尔折射率: 105.0467 cm^3
• 极化性: 39.20816 Å^3
• 极化表面积: 78.43 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: 3
• Log P: 2.3
• LOG S: -3.17
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6