N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

• ChemBase编号: 681873
• 分子式: C25H28N2O3
• 平均质量: 404.50142
• 单一同位素质量: 404.20999277
• SMILES: C1(=O)NC(CC(=O)N(C2CC2)Cc2ccc(OCC3CCC3)cc2)c2c1cccc2
• Canonical SMILES: O=C(N(C1CC1)Cc1ccc(cc1)OCC1CCC1)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C25H28N2O3/c28-24(14-23-21-6-1-2-7-22(21)25(29)26-23)27(19-10-11-19)15-17-8-12-20(13-9-17)30-16-18-4-3-5-18/h1-2,6-9,12-13,18-19,23H,3-5,10-11,14-16H2,(H,26,29)
• InChIKey: UERGBLWSXVPGOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide
• IUPAC传统名: N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide
• 别名: N-[4-(cyclobutylmethoxy)benzyl]-N-cyclopropyl-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.240815
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4714744
• LogD (pH = 7.4): 3.4714744
• Log P: 3.4714744
• 摩尔折射率: 115.4875 cm^3
• 极化性: 44.542213 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.91
• LOG S: -5.79
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8