2-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1,2,3,4-tetrahydroisoquinolin-4-ol

• ChemBase ID: 739887
• Molecular Formular: C17H18N2O3
• Molecular Mass: 298.33642
• Monoisotopic Mass: 298.13174245
• SMILES: c1(noc2c1CCCC2)C(=O)N1Cc2c(C(C1)O)cccc2
• Canonical SMILES: O=C(c1noc2c1CCCC2)N1CC(O)c2c(C1)cccc2
• InChI: InChI=1S/C17H18N2O3/c20-14-10-19(9-11-5-1-2-6-12(11)14)17(21)16-13-7-3-4-8-15(13)22-18-16/h1-2,5-6,14,20H,3-4,7-10H2
• InChIKey: VBTGZTNOONVTBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1,2,3,4-tetrahydroisoquinolin-4-ol
• IUPAC Traditional name: 2-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-3,4-dihydro-1H-isoquinolin-4-ol
• Synonyms: 2-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-1,2,3,4-tetrahydroisoquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.033959
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0833473
• LogD (pH = 7.4): 2.0833473
• Log P: 2.0833473
• Molar Refractivity: 82.6432 cm^3
• Polarizability: 30.663254 Å^3
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.49
• LOG S: -3.22
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 1