3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]propanamide

• ChemBase ID: 328175
• Molecular Formular: C21H21N3O5
• Molecular Mass: 395.40854
• Monoisotopic Mass: 395.14812079
• SMILES: n1c(oc(n1)CCC(=O)N[C@@H](c1ccc(cc1)OC)C)c1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc(cc1)[C@H](NC(=O)CCc1nnc(o1)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C21H21N3O5/c1-13(14-3-6-16(26-2)7-4-14)22-19(25)9-10-20-23-24-21(29-20)15-5-8-17-18(11-15)28-12-27-17/h3-8,11,13H,9-10,12H2,1-2H3,(H,22,25)/t13-/m1/s1
• InChIKey: YHNTUVCDABVTAX-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]propanamide
• IUPAC Traditional name: 3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]propanamide
• Synonyms: 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.684605
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.950727
• LogD (pH = 7.4): 1.950727
• Log P: 1.9507271
• Molar Refractivity: 115.3996 cm^3
• Polarizability: 40.731705 Å^3
• Polar Surface Area: 95.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.14
• LOG S: -4.33
• Polar Surface Area: 95.71 Å^2
• Rotatable Bonds: 6