3-{5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-[(5-methylthiophen-2-yl)methyl]propanamide

• ChemBase ID: 529411
• Molecular Formular: C20H23N3O4S
• Molecular Mass: 401.47932
• Monoisotopic Mass: 401.14092723
• SMILES: n1nc(oc1Cc1c(ccc(c1)OC)OC)CCC(=O)NCc1sc(cc1)C
• Canonical SMILES: COc1ccc(c(c1)Cc1nnc(o1)CCC(=O)NCc1ccc(s1)C)OC
• InChI: InChI=1S/C20H23N3O4S/c1-13-4-6-16(28-13)12-21-18(24)8-9-19-22-23-20(27-19)11-14-10-15(25-2)5-7-17(14)26-3/h4-7,10H,8-9,11-12H2,1-3H3,(H,21,24)
• InChIKey: YPWKLHLLOCJCAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.501278
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2446237
• LogD (pH = 7.4): 2.2446237
• Log P: 2.244624
• Molar Refractivity: 107.6843 cm^3
• Polarizability: 40.466938 Å^3
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.57
• LOG S: -4.99
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 7