5-{[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]methyl}-3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazole

• ChemBase ID: 412339
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: n1c(onc1Cc1cc(c(cc1)OC)OC)CN1C(CC=C)(CC=C)CCC1
• Canonical SMILES: C=CCC1(CC=C)CCCN1Cc1onc(n1)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C22H29N3O3/c1-5-10-22(11-6-2)12-7-13-25(22)16-21-23-20(24-28-21)15-17-8-9-18(26-3)19(14-17)27-4/h5-6,8-9,14H,1-2,7,10-13,15-16H2,3-4H3
• InChIKey: NYHLJJFUGUFUTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]methyl}-3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazole
• IUPAC Traditional name: 5-{[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]methyl}-3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazole
• Synonyms: 5-[(2,2-diallyl-1-pyrrolidinyl)methyl]-3-(3,4-dimethoxybenzyl)-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2085998
• LogD (pH = 7.4): 2.9936242
• Log P: 4.069187
• Molar Refractivity: 111.7527 cm^3
• Polarizability: 42.394657 Å^3
• Polar Surface Area: 60.62 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.87
• LOG S: -2.97
• Polar Surface Area: 60.62 Å^2
• Rotatable Bonds: 8