N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-4-methylbenzamide

• ChemBase编号: 474259
• 分子式: C23H27NO2
• 平均质量: 349.46598
• 单一同位素质量: 349.20417911
• SMILES: N(C(=O)c1ccc(cc1)C)(C1CC1)Cc1ccc(OCC2CCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)C)N(C1CC1)Cc1ccc(cc1)OCC1CCC1
• InChI: InChI=1S/C23H27NO2/c1-17-5-9-20(10-6-17)23(25)24(21-11-12-21)15-18-7-13-22(14-8-18)26-16-19-3-2-4-19/h5-10,13-14,19,21H,2-4,11-12,15-16H2,1H3
• InChIKey: YSJAPYIIGAZPGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-4-methylbenzamide
• IUPAC传统名: N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-4-methylbenzamide
• 别名: N-[4-(cyclobutylmethoxy)benzyl]-N-cyclopropyl-4-methylbenzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.042172
• LogD (pH = 7.4): 5.042172
• Log P: 5.042172
• 摩尔折射率: 104.801 cm^3
• 极化性: 40.31953 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 5.09
• LOG S: -5.76
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 7