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

• ChemBase ID: 495428
• Molecular Formular: C21H30N4O4
• Molecular Mass: 402.4873
• Monoisotopic Mass: 402.22670546
• SMILES: n1nc(oc1Cc1c(ccc(c1)OC)OC)CCC(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)CCc1nnc(o1)Cc1cc(OC)ccc1OC
• InChI: InChI=1S/C21H30N4O4/c1-4-25-11-5-6-16(25)14-22-19(26)9-10-20-23-24-21(29-20)13-15-12-17(27-2)7-8-18(15)28-3/h7-8,12,16H,4-6,9-11,13-14H2,1-3H3,(H,22,26)
• InChIKey: YYQSITHMTYYHAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.882072
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.311198
• LogD (pH = 7.4): -0.65127337
• Log P: 0.8024255
• Molar Refractivity: 111.1044 cm^3
• Polarizability: 42.276226 Å^3
• Polar Surface Area: 89.72 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.71
• LOG S: -3.04
• Polar Surface Area: 89.72 Å^2
• Rotatable Bonds: 7