N-{2-[3-(1,2-oxazolidin-2-yl)propanoyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}oxolane-2-carboxamide

• ChemBase ID: 351515
• Molecular Formular: C20H27N3O4
• Molecular Mass: 373.44608
• Monoisotopic Mass: 373.20015636
• SMILES: N1(C(=O)CCN2OCCC2)Cc2c(CC1)ccc(NC(=O)C1OCCC1)c2
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)NC(=O)C1CCCO1)CCN1CCCO1
• InChI: InChI=1S/C20H27N3O4/c24-19(7-10-23-8-2-12-27-23)22-9-6-15-4-5-17(13-16(15)14-22)21-20(25)18-3-1-11-26-18/h4-5,13,18H,1-3,6-12,14H2,(H,21,25)
• InChIKey: WOMWAQNBMVGSRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[3-(1,2-oxazolidin-2-yl)propanoyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}oxolane-2-carboxamide
• IUPAC Traditional name: N-{2-[3-(1,2-oxazolidin-2-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-7-yl}oxolane-2-carboxamide
• Synonyms: N-{2-[3-(2-isoxazolidinyl)propanoyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}tetrahydro-2-furancarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.801277
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4926116
• LogD (pH = 7.4): 0.49277532
• Log P: 0.49277905
• Molar Refractivity: 102.7612 cm^3
• Polarizability: 39.258625 Å^3
• Polar Surface Area: 71.11 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: 0.8
• LOG S: -2.2
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5