N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamide

• ChemBase ID: 859714
• Molecular Formular: C15H18N4O3S
• Molecular Mass: 334.39342
• Monoisotopic Mass: 334.10996146
• SMILES: n1c([nH]nc1C)SCC(=O)NCc1cc2c(OCCCO2)cc1
• Canonical SMILES: O=C(CSc1[nH]nc(n1)C)NCc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C15H18N4O3S/c1-10-17-15(19-18-10)23-9-14(20)16-8-11-3-4-12-13(7-11)22-6-2-5-21-12/h3-4,7H,2,5-6,8-9H2,1H3,(H,16,20)(H,17,18,19)
• InChIKey: WJWNFFXUWUWQOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetamide
• Synonyms: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.308744
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3511732
• LogD (pH = 7.4): 1.3028171
• Log P: 1.351841
• Molar Refractivity: 89.1626 cm^3
• Polarizability: 33.6134 Å^3
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.67
• LOG S: -3.06
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 5