3-{2-[4-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-1,2,3-triazol-1-yl]ethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 739657
• Molecular Formular: C16H18N6O4
• Molecular Mass: 358.35192
• Monoisotopic Mass: 358.13895309
• SMILES: c1(nnn(c1)CCc1[nH]c(=O)[nH]n1)c1c(cc2c(c1)OCCCO2)OC
• Canonical SMILES: COc1cc2OCCCOc2cc1c1nnn(c1)CCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C16H18N6O4/c1-24-12-8-14-13(25-5-2-6-26-14)7-10(12)11-9-22(21-18-11)4-3-15-17-16(23)20-19-15/h7-9H,2-6H2,1H3,(H2,17,19,20,23)
• InChIKey: XIHITDDPCPOJKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-1,2,3-triazol-1-yl]ethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-{2-[4-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,3-triazol-1-yl]ethyl}-2,4-dihydro-1,2,4-triazol-3-one
• Synonyms: 5-{2-[4-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-1,2,3-triazol-1-yl]ethyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 119.94 Å^2
• Rotatable Bonds: 5
• H Acceptors: 7
• H Donor: 2
• Log P: -0.68
• LOG S: -2.54

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 8.550537
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.8468519
• LogD (pH = 7.4): 0.8198419
• Log P: 0.84721005
• Molar Refractivity: 101.6745 cm^3
• Polarizability: 35.581524 Å^3
• Polar Surface Area: 111.89 Å^2