1-(2H-1,3-benzodioxol-5-yl)-5-(dimethyl-1,2-oxazol-4-yl)-3-(2-methylpropyl)-1H-1,2,4-triazole

• ChemBase ID: 738944
• Molecular Formular: C18H20N4O3
• Molecular Mass: 340.3764
• Monoisotopic Mass: 340.15354052
• SMILES: c1(n(nc(n1)CC(C)C)c1cc2c(OCO2)cc1)c1c(onc1C)C
• Canonical SMILES: CC(Cc1nc(n(n1)c1ccc2c(c1)OCO2)c1c(C)noc1C)C
• InChI: InChI=1S/C18H20N4O3/c1-10(2)7-16-19-18(17-11(3)21-25-12(17)4)22(20-16)13-5-6-14-15(8-13)24-9-23-14/h5-6,8,10H,7,9H2,1-4H3
• InChIKey: RGZRQYWXRMTPFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)-5-(dimethyl-1,2-oxazol-4-yl)-3-(2-methylpropyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-yl)-5-(dimethyl-1,2-oxazol-4-yl)-3-(2-methylpropyl)-1,2,4-triazole
• Synonyms: 1-(1,3-benzodioxol-5-yl)-5-(3,5-dimethylisoxazol-4-yl)-3-isobutyl-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.7727523
• LogD (pH = 7.4): 3.7727733
• Log P: 3.7727735
• Molar Refractivity: 104.0464 cm^3
• Polarizability: 36.070095 Å^3
• Polar Surface Area: 75.2 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 0
• Log P: 3.18
• LOG S: -4.4
• Polar Surface Area: 75.2 Å^2