3-(diphenylmethyl)-5-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl}-1,2,4-oxadiazole

• ChemBase ID: 862102
• Molecular Formular: C27H27N3O2
• Molecular Mass: 425.52218
• Monoisotopic Mass: 425.21032712
• SMILES: c1(nc(on1)CN1C(c2c(OC)cccc2)CCC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: COc1ccccc1C1CCCN1Cc1onc(n1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H27N3O2/c1-31-24-17-9-8-15-22(24)23-16-10-18-30(23)19-25-28-27(29-32-25)26(20-11-4-2-5-12-20)21-13-6-3-7-14-21/h2-9,11-15,17,23,26H,10,16,18-19H2,1H3
• InChIKey: ADOPHDXXLYVRLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(diphenylmethyl)-5-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl}-1,2,4-oxadiazole
• IUPAC Traditional name: 3-(diphenylmethyl)-5-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl}-1,2,4-oxadiazole
• Synonyms: 3-(diphenylmethyl)-5-{[2-(2-methoxyphenyl)-1-pyrrolidinyl]methyl}-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.6254096
• LogD (pH = 7.4): 5.787036
• Log P: 5.86947
• Molar Refractivity: 126.8466 cm^3
• Polarizability: 48.504013 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 0
• Log P: 4.91
• LOG S: -4.5