2,5-dimethoxy-N-(2-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)benzamide

• ChemBase ID: 697934
• Molecular Formular: C19H26N4O4S
• Molecular Mass: 406.49914
• Monoisotopic Mass: 406.16747633
• SMILES: n1(c(nnc1CCNC(=O)c1c(ccc(c1)OC)OC)SCC1OCCC1)C
• Canonical SMILES: COc1ccc(cc1C(=O)NCCc1nnc(n1C)SCC1CCCO1)OC
• InChI: InChI=1S/C19H26N4O4S/c1-23-17(21-22-19(23)28-12-14-5-4-10-27-14)8-9-20-18(24)15-11-13(25-2)6-7-16(15)26-3/h6-7,11,14H,4-5,8-10,12H2,1-3H3,(H,20,24)
• InChIKey: LENSUUGDZRZIAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethoxy-N-(2-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)benzamide
• IUPAC Traditional name: 2,5-dimethoxy-N-(2-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}ethyl)benzamide
• Synonyms: 2,5-dimethoxy-N-(2-{4-methyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.739859
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3829412
• LogD (pH = 7.4): 1.3829962
• Log P: 1.382997
• Molar Refractivity: 110.3563 cm^3
• Polarizability: 41.469803 Å^3
• Polar Surface Area: 87.5 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.27
• LOG S: -5.12
• Polar Surface Area: 87.5 Å^2
• Rotatable Bonds: 7