1-(methoxymethyl)-N-methyl-N-[(4-phenylphenyl)methyl]cyclobutane-1-carboxamide

• ChemBase编号: 599286
• 分子式: C21H25NO2
• 平均质量: 323.4287
• 单一同位素质量: 323.18852905
• SMILES: C(=O)(C1(COC)CCC1)N(Cc1ccc(c2ccccc2)cc1)C
• Canonical SMILES: COCC1(CCC1)C(=O)N(Cc1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C21H25NO2/c1-22(20(23)21(16-24-2)13-6-14-21)15-17-9-11-19(12-10-17)18-7-4-3-5-8-18/h3-5,7-12H,6,13-16H2,1-2H3
• InChIKey: WUNCWJKXENQNTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(methoxymethyl)-N-methyl-N-[(4-phenylphenyl)methyl]cyclobutane-1-carboxamide
• IUPAC传统名: 1-(methoxymethyl)-N-methyl-N-[(4-phenylphenyl)methyl]cyclobutane-1-carboxamide
• 别名: N-(biphenyl-4-ylmethyl)-1-(methoxymethyl)-N-methylcyclobutanecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9314966
• LogD (pH = 7.4): 3.9314969
• Log P: 3.9314969
• 摩尔折射率: 97.0352 cm^3
• 极化性: 39.074036 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.37
• LOG S: -4.44
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 6