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

• ChemBase ID: 546510
• Molecular Formular: C19H22N4O4S
• Molecular Mass: 402.46738
• Monoisotopic Mass: 402.1361762
• SMILES: n1nc(oc1Cc1c(ccc(c1)OC)OC)CCC(=O)NC(c1nccs1)C
• Canonical SMILES: COc1ccc(cc1Cc1nnc(o1)CCC(=O)NC(c1nccs1)C)OC
• InChI: InChI=1S/C19H22N4O4S/c1-12(19-20-8-9-28-19)21-16(24)6-7-17-22-23-18(27-17)11-13-10-14(25-2)4-5-15(13)26-3/h4-5,8-10,12H,6-7,11H2,1-3H3,(H,21,24)
• InChIKey: DSGIOBOWAYUOIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.98643595
• LogD (pH = 7.4): 0.9865943
• Log P: 0.9866051
• Molar Refractivity: 104.7674 cm^3
• Polarizability: 39.706818 Å^3
• Polar Surface Area: 99.37 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 12.04943

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.08
• LOG S: -4.24
• Polar Surface Area: 99.37 Å^2
• Rotatable Bonds: 7