ethyl 1-[2-(5-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetamido]cyclobutane-1-carboxylate

• ChemBase编号: 571769
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: C1(=O)Nc2c(C1CC(=O)NC1(C(=O)OCC)CCC1)cc(cc2)C
• Canonical SMILES: CCOC(=O)C1(CCC1)NC(=O)CC1C(=O)Nc2c1cc(C)cc2
• InChI: InChI=1S/C18H22N2O4/c1-3-24-17(23)18(7-4-8-18)20-15(21)10-13-12-9-11(2)5-6-14(12)19-16(13)22/h5-6,9,13H,3-4,7-8,10H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: UZOFJAMFDOKXQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(5-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetamido]cyclobutane-1-carboxylate
• IUPAC传统名: ethyl 1-[2-(5-methyl-2-oxo-1,3-dihydroindol-3-yl)acetamido]cyclobutane-1-carboxylate
• 别名: ethyl 1-{[(5-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetyl]amino}cyclobutanecarboxylate

理论计算性质

JChem

• Acid pKa: 12.082653
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7884837
• LogD (pH = 7.4): 1.7884758
• Log P: 1.7884839
• 摩尔折射率: 89.6402 cm^3
• 极化性: 34.093544 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: 2.03
• LOG S: -3.35
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 6