3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase ID: 580477
• Molecular Formular: C19H22N2O4
• Molecular Mass: 342.38898
• Monoisotopic Mass: 342.15795719
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C19H22N2O4/c1-11-7-12(2)20-18(22)17(11)19(23)21-6-5-13-8-15(24-3)16(25-4)9-14(13)10-21/h7-9H,5-6,10H2,1-4H3,(H,20,22)
• InChIKey: AJFFAHPPFFVCLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4,6-dimethyl-1H-pyridin-2-one
• Synonyms: 3-[(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)carbonyl]-4,6-dimethyl-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.033868
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1389662
• LogD (pH = 7.4): 1.1388782
• Log P: 1.1389676
• Molar Refractivity: 96.6849 cm^3
• Polarizability: 36.106445 Å^3
• Polar Surface Area: 67.87 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: 1.34
• LOG S: -2.84
• Polar Surface Area: 71.63 Å^2
• Rotatable Bonds: 3