4-(3-ethenylphenyl)-5,7-dimethoxy-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 321452
• Molecular Formular: C19H19NO3
• Molecular Mass: 309.35906
• Monoisotopic Mass: 309.13649347
• SMILES: c12C(c3cc(C=C)ccc3)CC(=O)Nc1cc(cc2OC)OC
• Canonical SMILES: COc1cc(OC)c2c(c1)NC(=O)CC2c1cccc(c1)C=C
• InChI: InChI=1S/C19H19NO3/c1-4-12-6-5-7-13(8-12)15-11-18(21)20-16-9-14(22-2)10-17(23-3)19(15)16/h4-10,15H,1,11H2,2-3H3,(H,20,21)
• InChIKey: PHKSFRZZFAXXAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-ethenylphenyl)-5,7-dimethoxy-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 4-(3-ethenylphenyl)-5,7-dimethoxy-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 5,7-dimethoxy-4-(3-vinylphenyl)-3,4-dihydroquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.103818
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3588014
• LogD (pH = 7.4): 3.3588006
• Log P: 3.3588014
• Molar Refractivity: 91.4422 cm^3
• Polarizability: 34.45909 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.68
• LOG S: -4.6
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4