N-[2-(3-chlorothiophene-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxolane-2-carboxamide

• ChemBase ID: 393516
• Molecular Formular: C19H19ClN2O3S
• Molecular Mass: 390.88376
• Monoisotopic Mass: 390.08049116
• SMILES: c1(C(=O)N2Cc3c(CC2)ccc(NC(=O)C2OCCC2)c3)c(ccs1)Cl
• Canonical SMILES: O=C(C1CCCO1)Nc1ccc2c(c1)CN(CC2)C(=O)c1sccc1Cl
• InChI: InChI=1S/C19H19ClN2O3S/c20-15-6-9-26-17(15)19(24)22-7-5-12-3-4-14(10-13(12)11-22)21-18(23)16-2-1-8-25-16/h3-4,6,9-10,16H,1-2,5,7-8,11H2,(H,21,23)
• InChIKey: FIYHNZGXVQMPOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.801266
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2338684
• LogD (pH = 7.4): 3.233867
• Log P: 3.2338686
• Molar Refractivity: 103.1494 cm^3
• Polarizability: 38.5503 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.88
• LOG S: -5.28
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3