N-(2,2-diphenylethyl)-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase编号: 570423
• 分子式: C21H25NO2
• 平均质量: 323.4287
• 单一同位素质量: 323.18852905
• SMILES: C1(C(=O)NCC(c2ccccc2)c2ccccc2)(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)NCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H25NO2/c1-24-16-21(13-8-14-21)20(23)22-15-19(17-9-4-2-5-10-17)18-11-6-3-7-12-18/h2-7,9-12,19H,8,13-16H2,1H3,(H,22,23)
• InChIKey: VUYGYTQRANQKDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-diphenylethyl)-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC传统名: N-(2,2-diphenylethyl)-1-(methoxymethyl)cyclobutane-1-carboxamide
• 别名: N-(2,2-diphenylethyl)-1-(methoxymethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.833689
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8480332
• LogD (pH = 7.4): 3.8480334
• Log P: 3.8480334
• 摩尔折射率: 96.3239 cm^3
• 极化性: 37.683666 Å^3
• 极化表面积: 38.33 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: 2
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.38
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 7