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

• ChemBase ID: 332981
• Molecular Formular: C23H28N4O5
• Molecular Mass: 440.49222
• Monoisotopic Mass: 440.20597002
• SMILES: c1(nc(on1)CN(Cc1ncccc1)CC1OCCC1)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)CN(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C23H28N4O5/c1-28-19-10-9-18(21(29-2)22(19)30-3)23-25-20(32-26-23)15-27(14-17-8-6-12-31-17)13-16-7-4-5-11-24-16/h4-5,7,9-11,17H,6,8,12-15H2,1-3H3
• InChIKey: KGXGDCVCWSNAPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (oxolan-2-ylmethyl)(pyridin-2-ylmethyl){[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC Traditional name: (oxolan-2-ylmethyl)(pyridin-2-ylmethyl){[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• Synonyms: (2-pyridinylmethyl)(tetrahydro-2-furanylmethyl){[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 2.3030834
• LogD (pH = 7.4): 2.6209793
• Log P: 2.6269927
• Molar Refractivity: 129.5327 cm^3
• Polarizability: 46.367912 Å^3
• Polar Surface Area: 91.97 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 9
• H Donor: 0
• Log P: 1.19
• LOG S: -2.04
• Polar Surface Area: 91.97 Å^2
• Rotatable Bonds: 7