4-(6-chloro-2H-1,3-benzodioxol-5-yl)-5,6,7-trimethoxy-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 358004
• Molecular Formular: C19H18ClNO6
• Molecular Mass: 391.80232
• Monoisotopic Mass: 391.08226498
• SMILES: c12C(c3c(cc4c(c3)OCO4)Cl)CC(=O)Nc2cc(c(c1OC)OC)OC
• Canonical SMILES: COc1cc2NC(=O)CC(c2c(c1OC)OC)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C19H18ClNO6/c1-23-15-7-12-17(19(25-3)18(15)24-2)10(5-16(22)21-12)9-4-13-14(6-11(9)20)27-8-26-13/h4,6-7,10H,5,8H2,1-3H3,(H,21,22)
• InChIKey: OYBPJYHXDAFDHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-chloro-2H-1,3-benzodioxol-5-yl)-5,6,7-trimethoxy-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 4-(6-chloro-2H-1,3-benzodioxol-5-yl)-5,6,7-trimethoxy-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 4-(6-chloro-1,3-benzodioxol-5-yl)-5,6,7-trimethoxy-3,4-dihydroquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.501828
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.6917062
• LogD (pH = 7.4): 2.691706
• Log P: 2.6917062
• Molar Refractivity: 98.7908 cm^3
• Polarizability: 37.90366 Å^3
• Polar Surface Area: 75.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.56
• LOG S: -4.25
• Polar Surface Area: 75.25 Å^2
• Rotatable Bonds: 4