3-(3-hydroxy-3-methylbutyl)-N-[1-(2-methylphenyl)cyclopropyl]benzamide

• ChemBase编号: 724132
• 分子式: C22H27NO2
• 平均质量: 337.45528
• 单一同位素质量: 337.20417911
• SMILES: C1(NC(=O)c2cc(CCC(O)(C)C)ccc2)(CC1)c1c(C)cccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NC1(CC1)c1ccccc1C
• InChI: InChI=1S/C22H27NO2/c1-16-7-4-5-10-19(16)22(13-14-22)23-20(24)18-9-6-8-17(15-18)11-12-21(2,3)25/h4-10,15,25H,11-14H2,1-3H3,(H,23,24)
• InChIKey: ZFMLRUHLKFJSCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-[1-(2-methylphenyl)cyclopropyl]benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-[1-(2-methylphenyl)cyclopropyl]benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-[1-(2-methylphenyl)cyclopropyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.087363
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.3378215
• LogD (pH = 7.4): 4.3378215
• Log P: 4.337822
• 摩尔折射率: 102.0166 cm^3
• 极化性: 39.072334 Å^3
• 极化表面积: 49.33 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: 2
• 质子供体: 2
• Log P: 3.66
• LOG S: -4.79
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6