3-(3-hydroxy-3-methylbutyl)-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methylbenzamide

• ChemBase编号: 817359
• 分子式: C19H29NO3
• 平均质量: 319.43846
• 单一同位素质量: 319.21474379
• SMILES: C(=O)(N(CC1(CO)CCC1)C)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: OCC1(CCC1)CN(C(=O)c1cccc(c1)CCC(O)(C)C)C
• InChI: InChI=1S/C19H29NO3/c1-18(2,23)11-8-15-6-4-7-16(12-15)17(22)20(3)13-19(14-21)9-5-10-19/h4,6-7,12,21,23H,5,8-11,13-14H2,1-3H3
• InChIKey: KYFVVJDNQBXJFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methylbenzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methylbenzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.898906
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2566454
• LogD (pH = 7.4): 2.2566457
• Log P: 2.2566457
• 摩尔折射率: 92.8745 cm^3
• 极化性: 35.689102 Å^3
• 极化表面积: 60.77 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: 2
• Log P: 1.09
• LOG S: -2.46
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 7