2-methyl-1-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-1,3-benzodiazole

• ChemBase ID: 558033
• Molecular Formular: C20H20N4O4
• Molecular Mass: 380.3972
• Monoisotopic Mass: 380.14845514
• SMILES: n1(c(nc2c1cccc2)C)Cc1nc(c2c(c(c(cc2)OC)OC)OC)no1
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)Cn1c(C)nc2c1cccc2
• InChI: InChI=1S/C20H20N4O4/c1-12-21-14-7-5-6-8-15(14)24(12)11-17-22-20(23-28-17)13-9-10-16(25-2)19(27-4)18(13)26-3/h5-10H,11H2,1-4H3
• InChIKey: VCCHYEJFQSYSBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-methyl-1-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1,3-benzodiazole
• Synonyms: 2-methyl-1-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.5764275
• LogD (pH = 7.4): 3.2022538
• Log P: 3.2230246
• Molar Refractivity: 113.6623 cm^3
• Polarizability: 40.706493 Å^3
• Polar Surface Area: 84.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.95
• LOG S: -5.35
• Polar Surface Area: 84.43 Å^2
• Rotatable Bonds: 6