N-{2-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}oxolane-2-carboxamide

• ChemBase ID: 779111
• Molecular Formular: C21H25N3O4
• Molecular Mass: 383.4409
• Monoisotopic Mass: 383.1845063
• SMILES: c1(noc(c1)C(C)C)C(=O)N1Cc2c(CC1)ccc(NC(=O)C1OCCC1)c2
• Canonical SMILES: O=C(C1CCCO1)Nc1ccc2c(c1)CN(CC2)C(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C21H25N3O4/c1-13(2)19-11-17(23-28-19)21(26)24-8-7-14-5-6-16(10-15(14)12-24)22-20(25)18-4-3-9-27-18/h5-6,10-11,13,18H,3-4,7-9,12H2,1-2H3,(H,22,25)
• InChIKey: WSJZJHOKCPSYHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}oxolane-2-carboxamide
• IUPAC Traditional name: N-[2-(5-isopropyl-1,2-oxazole-3-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
• Synonyms: N-{2-[(5-isopropylisoxazol-3-yl)carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}tetrahydrofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.801266
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5543947
• LogD (pH = 7.4): 2.554393
• Log P: 2.5543947
• Molar Refractivity: 106.67 cm^3
• Polarizability: 39.395752 Å^3
• Polar Surface Area: 84.67 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: 0.07
• LOG S: -3.37
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 4