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

• ChemBase ID: 571769
• Molecular Formular: C18H22N2O4
• Molecular Mass: 330.37828
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[2-(5-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetamido]cyclobutane-1-carboxylate
• IUPAC Traditional name: ethyl 1-[2-(5-methyl-2-oxo-1,3-dihydroindol-3-yl)acetamido]cyclobutane-1-carboxylate
• Synonyms: ethyl 1-{[(5-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetyl]amino}cyclobutanecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.082653
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7884837
• LogD (pH = 7.4): 1.7884758
• Log P: 1.7884839
• Molar Refractivity: 89.6402 cm^3
• Polarizability: 34.093544 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.03
• LOG S: -3.35
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 6