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

• ChemBase编号: 389244
• 分子式: C18H27NO3
• 平均质量: 305.41188
• 单一同位素质量: 305.19909373
• SMILES: C(=O)(N(C1(CC1)COC)C)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: COCC1(CC1)N(C(=O)c1cccc(c1)CCC(O)(C)C)C
• InChI: InChI=1S/C18H27NO3/c1-17(2,21)9-8-14-6-5-7-15(12-14)16(20)19(3)18(10-11-18)13-22-4/h5-7,12,21H,8-11,13H2,1-4H3
• InChIKey: IVEYSKZZIDWIHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2766275
• LogD (pH = 7.4): 2.2766278
• Log P: 2.2766278
• 摩尔折射率: 88.303 cm^3
• 极化性: 33.920662 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