N-[(3,4-dichlorophenyl)methyl]-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase编号: 547652
• 分子式: C14H17Cl2NO2
• 平均质量: 302.19628
• 单一同位素质量: 301.06363415
• SMILES: C1(C(=O)NCc2cc(c(cc2)Cl)Cl)(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)NCc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C14H17Cl2NO2/c1-19-9-14(5-2-6-14)13(18)17-8-10-3-4-11(15)12(16)7-10/h3-4,7H,2,5-6,8-9H2,1H3,(H,17,18)
• InChIKey: YMSPTHWFZOGMSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dichlorophenyl)methyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC传统名: N-[(3,4-dichlorophenyl)methyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• 别名: N-(3,4-dichlorobenzyl)-1-(methoxymethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.865962
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2686846
• LogD (pH = 7.4): 3.2686846
• Log P: 3.2686846
• 摩尔折射率: 76.6119 cm^3
• 极化性: 30.038433 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.44
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 5