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

• ChemBase ID: 477998
• Molecular Formular: C18H22N4O4S
• Molecular Mass: 390.45668
• Monoisotopic Mass: 390.1361762
• SMILES: n1(c(nnc1CCNC(=O)c1cc2c(OCO2)cc1)SCC1OCCC1)C
• Canonical SMILES: Cn1c(CCNC(=O)c2ccc3c(c2)OCO3)nnc1SCC1CCCO1
• InChI: InChI=1S/C18H22N4O4S/c1-22-16(20-21-18(22)27-10-13-3-2-8-24-13)6-7-19-17(23)12-4-5-14-15(9-12)26-11-25-14/h4-5,9,13H,2-3,6-8,10-11H2,1H3,(H,19,23)
• InChIKey: VWLWTSRGYBYQJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.614564
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3215171
• LogD (pH = 7.4): 1.3215723
• Log P: 1.3215731
• Molar Refractivity: 103.1968 cm^3
• Polarizability: 38.91964 Å^3
• Polar Surface Area: 87.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.09
• LOG S: -4.79
• Polar Surface Area: 87.5 Å^2
• Rotatable Bonds: 7