1-oxo-N-(oxolan-2-ylmethyl)-N-[(2E)-3-phenylprop-2-en-1-yl]-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase ID: 606512
• Molecular Formular: C24H24N2O3
• Molecular Mass: 388.45896
• Monoisotopic Mass: 388.17869264
• SMILES: c1(C(=O)N(CC2OCCC2)C/C=C/c2ccccc2)c2c(c(=O)[nH]c1)cccc2
• Canonical SMILES: O=C(c1c[nH]c(=O)c2c1cccc2)N(CC1CCCO1)C/C=C/c1ccccc1
• InChI: InChI=1S/C24H24N2O3/c27-23-21-13-5-4-12-20(21)22(16-25-23)24(28)26(17-19-11-7-15-29-19)14-6-10-18-8-2-1-3-9-18/h1-6,8-10,12-13,16,19H,7,11,14-15,17H2,(H,25,27)/b10-6+
• InChIKey: JPDKUAXHMHIDBU-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-oxo-N-(oxolan-2-ylmethyl)-N-[(2E)-3-phenylprop-2-en-1-yl]-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC Traditional name: 1-oxo-N-(oxolan-2-ylmethyl)-N-[(2E)-3-phenylprop-2-en-1-yl]-2H-isoquinoline-4-carboxamide
• Synonyms: 1-oxo-N-[(2E)-3-phenylprop-2-en-1-yl]-N-(tetrahydrofuran-2-ylmethyl)-1,2-dihydroisoquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.581524
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.208703
• LogD (pH = 7.4): 3.208679
• Log P: 3.2087042
• Molar Refractivity: 114.2365 cm^3
• Polarizability: 43.11113 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: 2.48
• LOG S: -4.15
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 6