N-[(2,2-dimethylcyclopropyl)methyl]-4-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase编号: 589428
• 分子式: C18H27NO2
• 平均质量: 289.41248
• 单一同位素质量: 289.20417911
• SMILES: C1(C(C1)CNC(=O)c1ccc(cc1)CCC(O)(C)C)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NCC1CC1(C)C
• InChI: InChI=1S/C18H27NO2/c1-17(2)11-15(17)12-19-16(20)14-7-5-13(6-8-14)9-10-18(3,4)21/h5-8,15,21H,9-12H2,1-4H3,(H,19,20)
• InChIKey: BFQCQYWTTUTTPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,2-dimethylcyclopropyl)methyl]-4-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC传统名: N-[(2,2-dimethylcyclopropyl)methyl]-4-(3-hydroxy-3-methylbutyl)benzamide
• 别名: N-[(2,2-dimethylcyclopropyl)methyl]-4-(3-hydroxy-3-methylbutyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.980151
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.078237
• LogD (pH = 7.4): 3.0782375
• Log P: 3.0782375
• 摩尔折射率: 86.2277 cm^3
• 极化性: 33.229904 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: 3.15
• LOG S: -4.0
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6