N-[3-hydroxy-1-(4-methylphenyl)propyl]-3-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase编号: 784704
• 分子式: C22H29NO3
• 平均质量: 355.47056
• 单一同位素质量: 355.21474379
• SMILES: C(=O)(NC(c1ccc(cc1)C)CCO)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: OCCC(c1ccc(cc1)C)NC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C22H29NO3/c1-16-7-9-18(10-8-16)20(12-14-24)23-21(25)19-6-4-5-17(15-19)11-13-22(2,3)26/h4-10,15,20,24,26H,11-14H2,1-3H3,(H,23,25)
• InChIKey: ZPXLBRLNWJHPSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-hydroxy-1-(4-methylphenyl)propyl]-3-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC传统名: N-[3-hydroxy-1-(4-methylphenyl)propyl]-3-(3-hydroxy-3-methylbutyl)benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-[3-hydroxy-1-(4-methylphenyl)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.897377
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.378113
• LogD (pH = 7.4): 3.3781133
• Log P: 3.3781133
• 摩尔折射率: 105.7437 cm^3
• 极化性: 40.410305 Å^3
• 极化表面积: 69.56 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: 3
• Log P: 3.31
• LOG S: -4.62
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 8