3-methoxy-N-{2-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-1,2,3,4-tetrahydroisoquinolin-7-yl}propanamide

• ChemBase ID: 409012
• Molecular Formular: C23H28N2O2
• Molecular Mass: 364.48062
• Monoisotopic Mass: 364.21507815
• SMILES: N1(Cc2c(CC1)ccc(NC(=O)CCOC)c2)C/C(=C/c1ccccc1)/C
• Canonical SMILES: COCCC(=O)Nc1ccc2c(c1)CN(CC2)C/C(=C/c1ccccc1)/C
• InChI: InChI=1S/C23H28N2O2/c1-18(14-19-6-4-3-5-7-19)16-25-12-10-20-8-9-22(15-21(20)17-25)24-23(26)11-13-27-2/h3-9,14-15H,10-13,16-17H2,1-2H3,(H,24,26)/b18-14+
• InChIKey: YYVOKXIRYPPSNZ-NBVRZTHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-N-{2-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-1,2,3,4-tetrahydroisoquinolin-7-yl}propanamide
• IUPAC Traditional name: 3-methoxy-N-{2-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-3,4-dihydro-1H-isoquinolin-7-yl}propanamide
• Synonyms: 3-methoxy-N-{2-[(2E)-2-methyl-3-phenyl-2-propen-1-yl]-1,2,3,4-tetrahydro-7-isoquinolinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.274077
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3384457
• LogD (pH = 7.4): 3.1054926
• Log P: 3.8328826
• Molar Refractivity: 113.1393 cm^3
• Polarizability: 42.64105 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.04
• LOG S: -4.39
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6