ethyl 1-[2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamido]cyclobutane-1-carboxylate

• ChemBase编号: 662388
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: C1(=O)NC(CC(=O)NC2(C(=O)OCC)CCC2)c2c1cccc2
• Canonical SMILES: CCOC(=O)C1(CCC1)NC(=O)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C17H20N2O4/c1-2-23-16(22)17(8-5-9-17)19-14(20)10-13-11-6-3-4-7-12(11)15(21)18-13/h3-4,6-7,13H,2,5,8-10H2,1H3,(H,18,21)(H,19,20)
• InChIKey: NPEMNJYEYXHIIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamido]cyclobutane-1-carboxylate
• IUPAC传统名: ethyl 1-[2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamido]cyclobutane-1-carboxylate
• 别名: ethyl 1-{[(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetyl]amino}cyclobutanecarboxylate

理论计算性质

JChem

• Acid pKa: 11.983955
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1092515
• LogD (pH = 7.4): 1.1092417
• Log P: 1.1092517
• 摩尔折射率: 83.2151 cm^3
• 极化性: 32.135025 Å^3
• 极化表面积: 84.5 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: 4
• 质子供体: 2
• Log P: 1.64
• LOG S: -2.9
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 6