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

• ChemBase ID: 474300
• Molecular Formular: C24H23N3O3
• Molecular Mass: 401.45772
• Monoisotopic Mass: 401.17394161
• SMILES: c1(C(=O)N2Cc3c(CC2)ccc(NC(=O)C2(CC2)c2ccccc2)c3)c(onc1)C
• Canonical SMILES: O=C(C1(CC1)c1ccccc1)Nc1ccc2c(c1)CN(CC2)C(=O)c1cnoc1C
• InChI: InChI=1S/C24H23N3O3/c1-16-21(14-25-30-16)22(28)27-12-9-17-7-8-20(13-18(17)15-27)26-23(29)24(10-11-24)19-5-3-2-4-6-19/h2-8,13-14H,9-12,15H2,1H3,(H,26,29)
• InChIKey: RUNKYSJZPMGRQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.578349
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.307031
• LogD (pH = 7.4): 3.3070312
• Log P: 3.3070314
• Molar Refractivity: 116.3019 cm^3
• Polarizability: 42.72821 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.49
• LOG S: -3.4
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 4