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

• ChemBase ID: 463184
• Molecular Formular: C21H25N3O4S
• Molecular Mass: 415.5059
• Monoisotopic Mass: 415.1565773
• SMILES: n1nc(oc1Cc1c(ccc(c1)OC)OC)CCC(=O)NC(Cc1sccc1)C
• Canonical SMILES: COc1ccc(cc1Cc1nnc(o1)CCC(=O)NC(Cc1cccs1)C)OC
• InChI: InChI=1S/C21H25N3O4S/c1-14(11-17-5-4-10-29-17)22-19(25)8-9-20-23-24-21(28-20)13-15-12-16(26-2)6-7-18(15)27-3/h4-7,10,12,14H,8-9,11,13H2,1-3H3,(H,22,25)
• InChIKey: GPGQFEXYKSOWDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.625205
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3039992
• LogD (pH = 7.4): 2.3039992
• Log P: 2.3039992
• Molar Refractivity: 111.9122 cm^3
• Polarizability: 42.377316 Å^3
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 10

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.45
• LOG S: -4.88
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 8