N-{2-[(4-chlorophenyl)methoxy]ethyl}-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamide

• ChemBase编号: 638003
• 分子式: C21H23ClN2O3
• 平均质量: 386.87192
• 单一同位素质量: 386.13972029
• SMILES: N1(C(=O)c2c(C1)cccc2)C(C(=O)NCCOCc1ccc(Cl)cc1)CC
• Canonical SMILES: CCC(N1Cc2c(C1=O)cccc2)C(=O)NCCOCc1ccc(cc1)Cl
• InChI: InChI=1S/C21H23ClN2O3/c1-2-19(24-13-16-5-3-4-6-18(16)21(24)26)20(25)23-11-12-27-14-15-7-9-17(22)10-8-15/h3-10,19H,2,11-14H2,1H3,(H,23,25)
• InChIKey: CTHXTDPCGJQFSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-chlorophenyl)methoxy]ethyl}-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamide
• IUPAC传统名: N-{2-[(4-chlorophenyl)methoxy]ethyl}-2-(1-oxo-3H-isoindol-2-yl)butanamide
• 别名: N-{2-[(4-chlorobenzyl)oxy]ethyl}-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)butanamide

理论计算性质

JChem

• Acid pKa: 14.431867
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2900112
• LogD (pH = 7.4): 3.2900112
• Log P: 3.2900112
• 摩尔折射率: 105.7667 cm^3
• 极化性: 40.525063 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: 2.66
• LOG S: -4.29
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8