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

• ChemBase ID: 520929
• Molecular Formular: C20H29N3O5
• Molecular Mass: 391.46136
• Monoisotopic Mass: 391.21072104
• SMILES: n1nc(oc1Cc1c(ccc(c1)OC)OC)CCC(=O)NCCCOC(C)C
• Canonical SMILES: COc1ccc(cc1Cc1nnc(o1)CCC(=O)NCCCOC(C)C)OC
• InChI: InChI=1S/C20H29N3O5/c1-14(2)27-11-5-10-21-18(24)8-9-19-22-23-20(28-19)13-15-12-16(25-3)6-7-17(15)26-4/h6-7,12,14H,5,8-11,13H2,1-4H3,(H,21,24)
• InChIKey: NOFGFXIDIVWYHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.855429
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.7477756
• LogD (pH = 7.4): 0.7477757
• Log P: 0.7477757
• Molar Refractivity: 106.2018 cm^3
• Polarizability: 40.351868 Å^3
• Polar Surface Area: 95.71 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.56
• LOG S: -4.26
• Polar Surface Area: 95.71 Å^2
• Rotatable Bonds: 9