N-{2-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}oxolane-2-carboxamide

• ChemBase ID: 324078
• Molecular Formular: C22H23N5O3
• Molecular Mass: 405.44972
• Monoisotopic Mass: 405.18008962
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1Cc2c(CC1)ccc(NC(=O)C1OCCC1)c2
• Canonical SMILES: O=C(C1CCCO1)Nc1ccc2c(c1)CN(CC2)C(=O)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C22H23N5O3/c28-21(14-27-24-18-4-1-2-5-19(18)25-27)26-10-9-15-7-8-17(12-16(15)13-26)23-22(29)20-6-3-11-30-20/h1-2,4-5,7-8,12,20H,3,6,9-11,13-14H2,(H,23,29)
• InChIKey: QLLVPWUZNPNIDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.801276
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0506797
• LogD (pH = 7.4): 2.0506785
• Log P: 2.0506802
• Molar Refractivity: 123.8213 cm^3
• Polarizability: 43.4103 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.91
• LOG S: -4.38
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 4