3-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]-6-phenyl-1,2-dihydropyridin-2-one

• ChemBase ID: 457280
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: c1(C(=O)N2C(c3c(onc3C)C)CCC2)c(=O)[nH]c(cc1)c1ccccc1
• Canonical SMILES: Cc1onc(c1C1CCCN1C(=O)c1ccc([nH]c1=O)c1ccccc1)C
• InChI: InChI=1S/C21H21N3O3/c1-13-19(14(2)27-23-13)18-9-6-12-24(18)21(26)16-10-11-17(22-20(16)25)15-7-4-3-5-8-15/h3-5,7-8,10-11,18H,6,9,12H2,1-2H3,(H,22,25)
• InChIKey: FLVGORFKGGJGRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]-6-phenyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]-6-phenyl-1H-pyridin-2-one
• Synonyms: 3-{[2-(3,5-dimethyl-4-isoxazolyl)-1-pyrrolidinyl]carbonyl}-6-phenyl-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.10899
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4278835
• LogD (pH = 7.4): 1.427182
• Log P: 1.4279336
• Molar Refractivity: 104.4253 cm^3
• Polarizability: 38.39754 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.51
• LOG S: -3.14
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 3