2-[2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-methylacetamido]acetic acid

• ChemBase ID: 385663
• Molecular Formular: C21H22N2O4
• Molecular Mass: 366.41038
• Monoisotopic Mass: 366.15795719
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)N(CC(=O)O)C)Cc1ccccc1
• Canonical SMILES: OC(=O)CN(C(=O)CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)C
• InChI: InChI=1S/C21H22N2O4/c1-22(14-19(25)26)18(24)13-21(12-15-8-4-3-5-9-15)16-10-6-7-11-17(16)23(2)20(21)27/h3-11H,12-14H2,1-2H3,(H,25,26)
• InChIKey: QHPJOGDCKJZPAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-methylacetamido]acetic acid
• IUPAC Traditional name: [2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-methylacetamido]acetic acid
• Synonyms: [[(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetyl](methyl)amino]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7524977
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.10812312
• LogD (pH = 7.4): -1.4273463
• Log P: 1.8562092
• Molar Refractivity: 100.4389 cm^3
• Polarizability: 38.689156 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.34
• LOG S: -3.87
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 6