1-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-4-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}piperidine

• ChemBase ID: 788177
• Molecular Formular: C30H36N4O3S
• Molecular Mass: 532.69684
• Monoisotopic Mass: 532.25081203
• SMILES: n1(c(nnc1SCC1OCCC1)C1CCN(Cc2cc3c(c(c(o3)C)c3ccccc3)cc2OC)CC1)C
• Canonical SMILES: COc1cc2c(cc1CN1CCC(CC1)c1nnc(n1C)SCC1CCCO1)oc(c2c1ccccc1)C
• InChI: InChI=1S/C30H36N4O3S/c1-20-28(21-8-5-4-6-9-21)25-17-26(35-3)23(16-27(25)37-20)18-34-13-11-22(12-14-34)29-31-32-30(33(29)2)38-19-24-10-7-15-36-24/h4-6,8-9,16-17,22,24H,7,10-15,18-19H2,1-3H3
• InChIKey: QTXMWCWTRUFKFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-4-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}piperidine
• IUPAC Traditional name: 1-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-4-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}piperidine
• Synonyms: 1-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-4-{4-methyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2270882
• LogD (pH = 7.4): 3.9983146
• Log P: 4.7717733
• Molar Refractivity: 155.1856 cm^3
• Polarizability: 61.25568 Å^3
• Polar Surface Area: 65.55 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.3
• LOG S: -7.67
• Polar Surface Area: 65.55 Å^2
• Rotatable Bonds: 7