3-(3-hydroxy-3-methylbutyl)-N-(2-hydroxyethyl)-N-[(2-methylphenyl)methyl]benzamide

• ChemBase编号: 623563
• 分子式: C22H29NO3
• 平均质量: 355.47056
• 单一同位素质量: 355.21474379
• SMILES: C(=O)(N(Cc1c(C)cccc1)CCO)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: OCCN(C(=O)c1cccc(c1)CCC(O)(C)C)Cc1ccccc1C
• InChI: InChI=1S/C22H29NO3/c1-17-7-4-5-9-20(17)16-23(13-14-24)21(25)19-10-6-8-18(15-19)11-12-22(2,3)26/h4-10,15,24,26H,11-14,16H2,1-3H3
• InChIKey: CLPJKBTUACAUCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-(2-hydroxyethyl)-N-[(2-methylphenyl)methyl]benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-(2-hydroxyethyl)-N-[(2-methylphenyl)methyl]benzamide
• 别名: N-(2-hydroxyethyl)-3-(3-hydroxy-3-methylbutyl)-N-(2-methylbenzyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.1679325
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4820623
• LogD (pH = 7.4): 3.4820626
• Log P: 3.4820626
• 摩尔折射率: 106.1048 cm^3
• 极化性: 40.410805 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.54
• LOG S: -3.96
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 8