4-(3-hydroxy-3-methylbutyl)-N-[1-(methoxymethyl)cyclopropyl]-N-methylbenzamide

• ChemBase编号: 329694
• 分子式: C18H27NO3
• 平均质量: 305.41188
• 单一同位素质量: 305.19909373
• SMILES: C1(N(C(=O)c2ccc(cc2)CCC(O)(C)C)C)(CC1)COC
• Canonical SMILES: COCC1(CC1)N(C(=O)c1ccc(cc1)CCC(O)(C)C)C
• InChI: InChI=1S/C18H27NO3/c1-17(2,21)10-9-14-5-7-15(8-6-14)16(20)19(3)18(11-12-18)13-22-4/h5-8,21H,9-13H2,1-4H3
• InChIKey: ZJYKZZFLOAVKIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3-methylbutyl)-N-[1-(methoxymethyl)cyclopropyl]-N-methylbenzamide
• IUPAC传统名: 4-(3-hydroxy-3-methylbutyl)-N-[1-(methoxymethyl)cyclopropyl]-N-methylbenzamide
• 别名: 4-(3-hydroxy-3-methylbutyl)-N-[1-(methoxymethyl)cyclopropyl]-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2766278
• LogD (pH = 7.4): 2.2766278
• Log P: 2.2766278
• 摩尔折射率: 88.303 cm^3
• 极化性: 33.92063 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.12
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7