3-(2-methoxyphenyl)-N-[2-(4-methyl-1,3-oxazole-5-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]propanamide

• ChemBase ID: 443800
• Molecular Formular: C24H25N3O4
• Molecular Mass: 419.473
• Monoisotopic Mass: 419.1845063
• SMILES: c1(C(=O)N2Cc3c(CC2)ccc(NC(=O)CCc2c(OC)cccc2)c3)c(nco1)C
• Canonical SMILES: COc1ccccc1CCC(=O)Nc1ccc2c(c1)CN(CC2)C(=O)c1ocnc1C
• InChI: InChI=1S/C24H25N3O4/c1-16-23(31-15-25-16)24(29)27-12-11-17-7-9-20(13-19(17)14-27)26-22(28)10-8-18-5-3-4-6-21(18)30-2/h3-7,9,13,15H,8,10-12,14H2,1-2H3,(H,26,28)
• InChIKey: JGONFLOGONVCAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyphenyl)-N-[2-(4-methyl-1,3-oxazole-5-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]propanamide
• IUPAC Traditional name: 3-(2-methoxyphenyl)-N-[2-(4-methyl-1,3-oxazole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide
• Synonyms: 3-(2-methoxyphenyl)-N-{2-[(4-methyl-1,3-oxazol-5-yl)carbonyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.081905
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.38781
• LogD (pH = 7.4): 2.38781
• Log P: 2.3878102
• Molar Refractivity: 118.6795 cm^3
• Polarizability: 44.14454 Å^3
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.46
• LOG S: -5.79
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 5