2-[3-(2H-1,3-benzodioxol-5-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 375281
• Molecular Formular: C21H20N2O4
• Molecular Mass: 364.3945
• Monoisotopic Mass: 364.14230713
• SMILES: N1(C(=O)C2ON=C(C2)Cc2cc3c(OCO3)cc2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)C1ON=C(C1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H20N2O4/c24-21(23-8-7-15-3-1-2-4-16(15)12-23)20-11-17(22-27-20)9-14-5-6-18-19(10-14)26-13-25-18/h1-6,10,20H,7-9,11-13H2
• InChIKey: ORCPTEWEHUVWGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2H-1,3-benzodioxol-5-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-[3-(2H-1,3-benzodioxol-5-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-{[3-(1,3-benzodioxol-5-ylmethyl)-4,5-dihydro-5-isoxazolyl]carbonyl}-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.338999
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.9812498
• LogD (pH = 7.4): 2.984307
• Log P: 2.9843462
• Molar Refractivity: 98.4956 cm^3
• Polarizability: 38.292286 Å^3
• Polar Surface Area: 60.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.64
• LOG S: -2.58
• Polar Surface Area: 60.36 Å^2
• Rotatable Bonds: 3