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

• ChemBase ID: 629571
• Molecular Formular: C21H23N5O4
• Molecular Mass: 409.43842
• Monoisotopic Mass: 409.17500424
• SMILES: c1(nc(on1)CN(Cc1nc2c([nH]1)cccc2)C)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(OC)ccc(c1OC)c1noc(n1)CN(Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C21H23N5O4/c1-26(11-17-22-14-7-5-6-8-15(14)23-17)12-18-24-21(25-30-18)13-9-10-16(27-2)20(29-4)19(13)28-3/h5-10H,11-12H2,1-4H3,(H,22,23)
• InChIKey: SJQFZUBXIKTYON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.48036
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.4916453
• LogD (pH = 7.4): 2.870107
• Log P: 2.8778014
• Molar Refractivity: 122.1946 cm^3
• Polarizability: 44.231937 Å^3
• Polar Surface Area: 98.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.48
• LOG S: -3.22
• Polar Surface Area: 98.53 Å^2
• Rotatable Bonds: 5