1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-4-[(4-methylphenyl)methyl]-1,4-diazepan-5-one

• ChemBase ID: 338994
• Molecular Formular: C21H25N5O2S
• Molecular Mass: 411.5205
• Monoisotopic Mass: 411.17289607
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1CCC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CCC1=O)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C21H25N5O2S/c1-16-3-5-17(6-4-16)13-26-12-11-25(10-9-19(26)27)14-18-7-8-20(28-18)29-21-23-22-15-24(21)2/h3-8,15H,9-14H2,1-2H3
• InChIKey: NAJKACRWFGWMLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-4-[(4-methylphenyl)methyl]-1,4-diazepan-5-one
• IUPAC Traditional name: 1-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-4-[(4-methylphenyl)methyl]-1,4-diazepan-5-one
• Synonyms: 4-(4-methylbenzyl)-1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Log P: 2.5037093
• Molar Refractivity: 116.5544 cm^3
• Polarizability: 43.812515 Å^3
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6193424
• LogD (pH = 7.4): 2.2081685

供应商提供(Chembridge)

• Log P: 2.09
• LOG S: -1.53
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 0