3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[(3,5-dimethoxyphenyl)methyl]propanamide

• ChemBase ID: 623184
• Molecular Formular: C21H21N3O6
• Molecular Mass: 411.40794
• Monoisotopic Mass: 411.14303541
• SMILES: n1c(oc(n1)CCC(=O)NCc1cc(cc(c1)OC)OC)c1cc2c(OCO2)cc1
• Canonical SMILES: COc1cc(CNC(=O)CCc2nnc(o2)c2ccc3c(c2)OCO3)cc(c1)OC
• InChI: InChI=1S/C21H21N3O6/c1-26-15-7-13(8-16(10-15)27-2)11-22-19(25)5-6-20-23-24-21(30-20)14-3-4-17-18(9-14)29-12-28-17/h3-4,7-10H,5-6,11-12H2,1-2H3,(H,22,25)
• InChIKey: SYACQYNQFCZWQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[(3,5-dimethoxyphenyl)methyl]propanamide
• IUPAC Traditional name: 3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[(3,5-dimethoxyphenyl)methyl]propanamide
• Synonyms: 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-(3,5-dimethoxybenzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.631427
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.3764807
• LogD (pH = 7.4): 1.3764807
• Log P: 1.3764808
• Molar Refractivity: 117.444 cm^3
• Polarizability: 41.43726 Å^3
• Polar Surface Area: 104.94 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: 0.92
• LOG S: -3.81
• Polar Surface Area: 104.94 Å^2
• Rotatable Bonds: 6