N-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase ID: 547907
• Molecular Formular: C18H19N5O4
• Molecular Mass: 369.37456
• Monoisotopic Mass: 369.14370411
• SMILES: n1c(n[nH]c1NC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1)c1occc1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)Nc1[nH]nc(n1)c1ccco1
• InChI: InChI=1S/C18H19N5O4/c1-25-14-8-11-5-6-23(10-12(11)9-15(14)26-2)18(24)20-17-19-16(21-22-17)13-4-3-7-27-13/h3-4,7-9H,5-6,10H2,1-2H3,(H2,19,20,21,22,24)
• InChIKey: KSOWQLRQJJACGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC Traditional name: N-[5-(furan-2-yl)-2H-1,2,4-triazol-3-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
• Synonyms: N-[3-(2-furyl)-1H-1,2,4-triazol-5-yl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.849716
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6142328
• LogD (pH = 7.4): 2.0159886
• Log P: 2.6326776
• Molar Refractivity: 110.3765 cm^3
• Polarizability: 37.07008 Å^3
• Polar Surface Area: 105.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.34
• LOG S: -3.9
• Polar Surface Area: 105.51 Å^2
• Rotatable Bonds: 4