6,7-dimethoxy-3-{[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase ID: 469514
• Molecular Formular: C20H23N3O4
• Molecular Mass: 369.41432
• Monoisotopic Mass: 369.16885623
• SMILES: c1(c(=O)[nH]c2c(c1)cc(c(c2)OC)OC)CN1C(c2onc(c2)C)CCC1
• Canonical SMILES: COc1cc2cc(CN3CCCC3c3onc(c3)C)c(=O)[nH]c2cc1OC
• InChI: InChI=1S/C20H23N3O4/c1-12-7-17(27-22-12)16-5-4-6-23(16)11-14-8-13-9-18(25-2)19(26-3)10-15(13)21-20(14)24/h7-10,16H,4-6,11H2,1-3H3,(H,21,24)
• InChIKey: OJOSPCDXZZQEJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-3-{[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 6,7-dimethoxy-3-{[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl}-1H-quinolin-2-one
• Synonyms: 6,7-dimethoxy-3-{[2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]methyl}quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.651004
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5856016
• LogD (pH = 7.4): 1.1497556
• Log P: 1.71128
• Molar Refractivity: 103.799 cm^3
• Polarizability: 38.54999 Å^3
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.22
• LOG S: -3.79
• Polar Surface Area: 80.59 Å^2
• Rotatable Bonds: 5