1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(methoxymethyl)-1H-1,2,4-triazole

• ChemBase ID: 502965
• Molecular Formular: C17H18N4O5
• Molecular Mass: 358.34862
• Monoisotopic Mass: 358.1277197
• SMILES: n1c(c(oc1c1cc2c(c(c1)OC)OCO2)C)Cn1nc(nc1)COC
• Canonical SMILES: COCc1ncn(n1)Cc1nc(oc1C)c1cc(OC)c2c(c1)OCO2
• InChI: InChI=1S/C17H18N4O5/c1-10-12(6-21-8-18-15(20-21)7-22-2)19-17(26-10)11-4-13(23-3)16-14(5-11)24-9-25-16/h4-5,8H,6-7,9H2,1-3H3
• InChIKey: BNBJPEJWKUMQPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(methoxymethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(methoxymethyl)-1,2,4-triazole
• Synonyms: 1-{[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(methoxymethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.5096698
• LogD (pH = 7.4): 1.5096974
• Log P: 1.5096978
• Molar Refractivity: 112.4945 cm^3
• Polarizability: 35.078953 Å^3
• Polar Surface Area: 93.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 1.44
• LOG S: -3.04
• Polar Surface Area: 93.66 Å^2
• Rotatable Bonds: 6