N-{2-[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}oxolane-2-carboxamide

• ChemBase ID: 436884
• Molecular Formular: C23H23N3O5
• Molecular Mass: 421.44582
• Monoisotopic Mass: 421.16377085
• SMILES: n1(c(=O)oc2c1cccc2)CC(=O)N1Cc2c(CC1)ccc(NC(=O)C1OCCC1)c2
• Canonical SMILES: O=C(C1CCCO1)Nc1ccc2c(c1)CN(CC2)C(=O)Cn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C23H23N3O5/c27-21(14-26-18-4-1-2-5-19(18)31-23(26)29)25-10-9-15-7-8-17(12-16(15)13-25)24-22(28)20-6-3-11-30-20/h1-2,4-5,7-8,12,20H,3,6,9-11,13-14H2,(H,24,28)
• InChIKey: WJUPRGZGQJCGSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.799307
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7597897
• LogD (pH = 7.4): 1.759788
• Log P: 1.7597897
• Molar Refractivity: 113.6052 cm^3
• Polarizability: 42.9939 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.59
• LOG S: -4.02
• Polar Surface Area: 93.78 Å^2
• Rotatable Bonds: 4