3-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(2-hydroxypyridin-3-yl)propanamide

• ChemBase ID: 380814
• Molecular Formular: C24H23N3O3
• Molecular Mass: 401.45772
• Monoisotopic Mass: 401.17394161
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CCC(=O)Nc1c(nccc1)O)Cc1ccccc1
• Canonical SMILES: O=C(Nc1cccnc1O)CCC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C
• InChI: InChI=1S/C24H23N3O3/c1-27-20-12-6-5-10-18(20)24(23(27)30,16-17-8-3-2-4-9-17)14-13-21(28)26-19-11-7-15-25-22(19)29/h2-12,15H,13-14,16H2,1H3,(H,25,29)(H,26,28)
• InChIKey: DEZWETCLTCKXHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(2-hydroxypyridin-3-yl)propanamide
• IUPAC Traditional name: 3-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-(2-hydroxypyridin-3-yl)propanamide
• Synonyms: 3-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(2-hydroxypyridin-3-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.569431
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.6898139
• LogD (pH = 7.4): 3.6896164
• Log P: 3.6899068
• Molar Refractivity: 115.7545 cm^3
• Polarizability: 43.77784 Å^3
• Polar Surface Area: 82.53 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: 2.84
• LOG S: -4.55
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 6