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

• ChemBase ID: 688997
• Molecular Formular: C19H26N4O4S
• Molecular Mass: 406.49914
• Monoisotopic Mass: 406.16747633
• SMILES: n1(c(nnc1CCNC(=O)c1c(c(OC)ccc1)OC)SCC1OCCC1)C
• Canonical SMILES: COc1c(OC)cccc1C(=O)NCCc1nnc(n1C)SCC1CCCO1
• InChI: InChI=1S/C19H26N4O4S/c1-23-16(21-22-19(23)28-12-13-6-5-11-27-13)9-10-20-18(24)14-7-4-8-15(25-2)17(14)26-3/h4,7-8,13H,5-6,9-12H2,1-3H3,(H,20,24)
• InChIKey: ZISMOMYVUCJILP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.819612
• 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: 41.472134 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: -0.07
• LOG S: -5.18
• Polar Surface Area: 87.5 Å^2
• Rotatable Bonds: 7