3-(3-hydroxy-3-methylbutyl)-N-(1-phenylcyclopropyl)benzamide

• ChemBase编号: 435590
• 分子式: C21H25NO2
• 平均质量: 323.4287
• 单一同位素质量: 323.18852905
• SMILES: C1(NC(=O)c2cc(CCC(O)(C)C)ccc2)(CC1)c1ccccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NC1(CC1)c1ccccc1
• InChI: InChI=1S/C21H25NO2/c1-20(2,24)12-11-16-7-6-8-17(15-16)19(23)22-21(13-14-21)18-9-4-3-5-10-18/h3-10,15,24H,11-14H2,1-2H3,(H,22,23)
• InChIKey: QVPWLYXUMVHHHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-(1-phenylcyclopropyl)benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-(1-phenylcyclopropyl)benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-(1-phenylcyclopropyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.055499
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.8244002
• LogD (pH = 7.4): 3.8244004
• Log P: 3.8244004
• 摩尔折射率: 96.9754 cm^3
• 极化性: 37.30627 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: 3.2
• LOG S: -4.29
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6