N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase ID: 527770
• Molecular Formular: C18H18N4O3S
• Molecular Mass: 370.42552
• Monoisotopic Mass: 370.10996146
• SMILES: c1([nH]cnn1)SCc1oc(C(=O)NCc2cc3c(OCCC3)cc2)cc1
• Canonical SMILES: O=C(c1ccc(o1)CSc1nnc[nH]1)NCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C18H18N4O3S/c23-17(16-6-4-14(25-16)10-26-18-20-11-21-22-18)19-9-12-3-5-15-13(8-12)2-1-7-24-15/h3-6,8,11H,1-2,7,9-10H2,(H,19,23)(H,20,21,22)
• InChIKey: GUBHULBIVUFDJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• Synonyms: N-(3,4-dihydro-2H-chromen-6-ylmethyl)-5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.834154
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.777046
• LogD (pH = 7.4): 1.7633222
• Log P: 1.7774022
• Molar Refractivity: 101.5069 cm^3
• Polarizability: 37.347046 Å^3
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.68
• LOG S: -3.33
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 6