3-[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-imidazol-2-yl]-1,2-dihydroquinolin-2-one

• ChemBase ID: 394337
• Molecular Formular: C21H17N3O3
• Molecular Mass: 359.37798
• Monoisotopic Mass: 359.12699142
• SMILES: c1(c2n(CC3Oc4c(OC3)cccc4)ccn2)c(=O)[nH]c2c(c1)cccc2
• Canonical SMILES: O=c1[nH]c2ccccc2cc1c1nccn1CC1COc2c(O1)cccc2
• InChI: InChI=1S/C21H17N3O3/c25-21-16(11-14-5-1-2-6-17(14)23-21)20-22-9-10-24(20)12-15-13-26-18-7-3-4-8-19(18)27-15/h1-11,15H,12-13H2,(H,23,25)
• InChIKey: DEKUIJDSVJRXDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-imidazol-2-yl]-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)imidazol-2-yl]-1H-quinolin-2-one
• Synonyms: 3-[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-imidazol-2-yl]quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.978976
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1194756
• LogD (pH = 7.4): 3.122561
• Log P: 3.1226015
• Molar Refractivity: 101.7766 cm^3
• Polarizability: 38.294773 Å^3
• Polar Surface Area: 65.38 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: 2.97
• LOG S: -4.36
• Polar Surface Area: 69.14 Å^2
• Rotatable Bonds: 3