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

• ChemBase ID: 478101
• Molecular Formular: C19H20N2O4
• Molecular Mass: 340.3731
• Monoisotopic Mass: 340.14230713
• SMILES: N1(C(=O)c2cocc2)Cc2c(CC1)ccc(NC(=O)C1OCCC1)c2
• Canonical SMILES: O=C(C1CCCO1)Nc1ccc2c(c1)CN(CC2)C(=O)c1ccoc1
• InChI: InChI=1S/C19H20N2O4/c22-18(17-2-1-8-25-17)20-16-4-3-13-5-7-21(11-15(13)10-16)19(23)14-6-9-24-12-14/h3-4,6,9-10,12,17H,1-2,5,7-8,11H2,(H,20,22)
• InChIKey: BDABRHVEJKOWQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(furan-3-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxolane-2-carboxamide
• IUPAC Traditional name: N-[2-(furan-3-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
• Synonyms: N-[2-(3-furoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]tetrahydrofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.801267
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8571879
• LogD (pH = 7.4): 1.8571863
• Log P: 1.857188
• Molar Refractivity: 93.9681 cm^3
• Polarizability: 34.817047 Å^3
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.67
• LOG S: -2.25
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 3