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

• ChemBase ID: 439524
• Molecular Formular: C24H25N3O3
• Molecular Mass: 403.4736
• Monoisotopic Mass: 403.18959168
• SMILES: c1(C(=O)N2Cc3c(CC2)ccc(NC(=O)CCc2ccc(cc2)C)c3)onc(c1)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)CN(CC2)C(=O)c1onc(c1)C)CCc1ccc(cc1)C
• InChI: InChI=1S/C24H25N3O3/c1-16-3-5-18(6-4-16)7-10-23(28)25-21-9-8-19-11-12-27(15-20(19)14-21)24(29)22-13-17(2)26-30-22/h3-6,8-9,13-14H,7,10-12,15H2,1-2H3,(H,25,28)
• InChIKey: LIQBPEXHGMPHBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.081976
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4815557
• LogD (pH = 7.4): 3.4815567
• Log P: 3.481557
• Molar Refractivity: 117.9901 cm^3
• Polarizability: 43.379986 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.96
• LOG S: -3.81
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 5