N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 791718
• Molecular Formular: C18H18N4O3
• Molecular Mass: 338.36052
• Monoisotopic Mass: 338.13789046
• SMILES: n1c(onc1CNC(=O)C1N(Cc2c(C1)cccc2)C)c1occc1
• Canonical SMILES: O=C(C1Cc2ccccc2CN1C)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C18H18N4O3/c1-22-11-13-6-3-2-5-12(13)9-14(22)17(23)19-10-16-20-18(25-21-16)15-7-4-8-24-15/h2-8,14H,9-11H2,1H3,(H,19,23)
• InChIKey: FDCVVRGYZSDMJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• Synonyms: N-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.424242
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0715781
• LogD (pH = 7.4): 2.1393921
• Log P: 2.2032323
• Molar Refractivity: 102.691 cm^3
• Polarizability: 35.258778 Å^3
• Polar Surface Area: 84.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.78
• LOG S: -3.19
• Polar Surface Area: 84.4 Å^2
• Rotatable Bonds: 4