3,5-dichloro-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N,4-dimethylbenzamide

• ChemBase编号: 517682
• 分子式: C15H19Cl2NO2
• 平均质量: 316.22286
• 单一同位素质量: 315.07928421
• SMILES: C(=O)(c1cc(c(c(c1)Cl)C)Cl)N(CC1(CO)CCC1)C
• Canonical SMILES: OCC1(CCC1)CN(C(=O)c1cc(Cl)c(c(c1)Cl)C)C
• InChI: InChI=1S/C15H19Cl2NO2/c1-10-12(16)6-11(7-13(10)17)14(20)18(2)8-15(9-19)4-3-5-15/h6-7,19H,3-5,8-9H2,1-2H3
• InChIKey: QVZBCTZODIBVCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dichloro-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N,4-dimethylbenzamide
• IUPAC传统名: 3,5-dichloro-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N,4-dimethylbenzamide
• 别名: 3,5-dichloro-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N,4-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 15.070519
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3151245
• LogD (pH = 7.4): 3.3151245
• Log P: 3.3151245
• 摩尔折射率: 82.2964 cm^3
• 极化性: 31.495766 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.8
• LOG S: -3.9
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4