7-[2-(6-methoxy-2H-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]-4-methyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 418515
• Molecular Formular: C21H17N3O4
• Molecular Mass: 375.37738
• Monoisotopic Mass: 375.12190604
• SMILES: c1(c2c(cc3c(c2)OCO3)OC)n(c2cc3[nH]c(=O)cc(c3cc2)C)ccn1
• Canonical SMILES: COc1cc2OCOc2cc1c1nccn1c1ccc2c(c1)[nH]c(=O)cc2C
• InChI: InChI=1S/C21H17N3O4/c1-12-7-20(25)23-16-8-13(3-4-14(12)16)24-6-5-22-21(24)15-9-18-19(28-11-27-18)10-17(15)26-2/h3-10H,11H2,1-2H3,(H,23,25)
• InChIKey: CXJRIIGKXAFPGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(6-methoxy-2H-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]-4-methyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 7-[2-(6-methoxy-2H-1,3-benzodioxol-5-yl)imidazol-1-yl]-4-methyl-1H-quinolin-2-one
• Synonyms: 7-[2-(6-methoxy-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]-4-methylquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.663806
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.872571
• LogD (pH = 7.4): 3.1447434
• Log P: 3.150034
• Molar Refractivity: 124.8413 cm^3
• Polarizability: 40.32361 Å^3
• Polar Surface Area: 74.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.2
• LOG S: -4.67
• Polar Surface Area: 78.37 Å^2
• Rotatable Bonds: 3