3-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}-7-methoxy-1,2-dihydroquinolin-2-one

• ChemBase ID: 352109
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)OC)CN1C(c2c(onc2C)C)CCC1
• Canonical SMILES: COc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCCC1c1c(C)noc1C
• InChI: InChI=1S/C20H23N3O3/c1-12-19(13(2)26-22-12)18-5-4-8-23(18)11-15-9-14-6-7-16(25-3)10-17(14)21-20(15)24/h6-7,9-10,18H,4-5,8,11H2,1-3H3,(H,21,24)
• InChIKey: YRAQRIPXLNZNFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}-7-methoxy-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}-7-methoxy-1H-quinolin-2-one
• Synonyms: 3-{[2-(3,5-dimethylisoxazol-4-yl)pyrrolidin-1-yl]methyl}-7-methoxyquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.197151
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5390294
• LogD (pH = 7.4): 1.2342021
• Log P: 2.1485114
• Molar Refractivity: 102.608 cm^3
• Polarizability: 37.77767 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.77
• LOG S: -4.14
• Polar Surface Area: 71.36 Å^2
• Rotatable Bonds: 4