2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(1,2-oxazol-5-ylmethyl)acetamide

• ChemBase ID: 389225
• Molecular Formular: C22H21N3O3
• Molecular Mass: 375.42044
• Monoisotopic Mass: 375.15829155
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)NCc1oncc1)Cc1ccccc1
• Canonical SMILES: O=C(CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)NCc1ccno1
• InChI: InChI=1S/C22H21N3O3/c1-25-19-10-6-5-9-18(19)22(21(25)27,13-16-7-3-2-4-8-16)14-20(26)23-15-17-11-12-24-28-17/h2-12H,13-15H2,1H3,(H,23,26)
• InChIKey: ZMVLNELDVBIJSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(1,2-oxazol-5-ylmethyl)acetamide
• IUPAC Traditional name: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-(1,2-oxazol-5-ylmethyl)acetamide
• Synonyms: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(isoxazol-5-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.500814
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1635692
• LogD (pH = 7.4): 2.1635692
• Log P: 2.1635695
• Molar Refractivity: 105.3897 cm^3
• Polarizability: 40.0614 Å^3
• Polar Surface Area: 75.44 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: 1.93
• LOG S: -3.58
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 6