N-{2-[(2Z)-2-fluoro-3-phenylprop-2-enoyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}-3-methoxypropanamide

• ChemBase ID: 335610
• Molecular Formular: C22H23FN2O3
• Molecular Mass: 382.4280232
• Monoisotopic Mass: 382.16927083
• SMILES: N1(C(=O)/C(=C/c2ccccc2)/F)Cc2c(CC1)ccc(NC(=O)CCOC)c2
• Canonical SMILES: COCCC(=O)Nc1ccc2c(c1)CN(CC2)C(=O)/C(=C/c1ccccc1)/F
• InChI: InChI=1S/C22H23FN2O3/c1-28-12-10-21(26)24-19-8-7-17-9-11-25(15-18(17)14-19)22(27)20(23)13-16-5-3-2-4-6-16/h2-8,13-14H,9-12,15H2,1H3,(H,24,26)/b20-13-
• InChIKey: ZZKIUYGCEYJLEP-MOSHPQCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(2Z)-2-fluoro-3-phenylprop-2-enoyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}-3-methoxypropanamide
• IUPAC Traditional name: N-{2-[(2Z)-2-fluoro-3-phenylprop-2-enoyl]-3,4-dihydro-1H-isoquinolin-7-yl}-3-methoxypropanamide
• Synonyms: N-{2-[(2Z)-2-fluoro-3-phenyl-2-propenoyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}-3-methoxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.990706
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7690685
• LogD (pH = 7.4): 2.7690685
• Log P: 2.7690685
• Molar Refractivity: 108.8164 cm^3
• Polarizability: 40.228035 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.51
• LOG S: -5.17
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5