N-{2-[(2E)-3-(1H-imidazol-4-yl)prop-2-enoyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}oxolane-2-carboxamide

• ChemBase ID: 391295
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: N1(C(=O)/C=C/c2nc[nH]c2)Cc2c(CC1)ccc(NC(=O)C1OCCC1)c2
• Canonical SMILES: O=C(C1CCCO1)Nc1ccc2c(c1)CN(CC2)C(=O)/C=C/c1c[nH]cn1
• InChI: InChI=1S/C20H22N4O3/c25-19(6-5-17-11-21-13-22-17)24-8-7-14-3-4-16(10-15(14)12-24)23-20(26)18-2-1-9-27-18/h3-6,10-11,13,18H,1-2,7-9,12H2,(H,21,22)(H,23,26)/b6-5+
• InChIKey: REXBGNLATQLTSB-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.743183
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7711083
• LogD (pH = 7.4): 1.3181198
• Log P: 1.337391
• Molar Refractivity: 103.7081 cm^3
• Polarizability: 38.47679 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.85
• LOG S: -4.4
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 4