5-{3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]pyridin-2-amine

• ChemBase ID: 866067
• Molecular Formular: C21H21N5O3
• Molecular Mass: 391.42314
• Monoisotopic Mass: 391.16443956
• SMILES: n1c(onc1Cc1ccc(cc1)OC)c1cnc(N(Cc2onc(c2)C)C)cc1
• Canonical SMILES: COc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)N(Cc1onc(c1)C)C
• InChI: InChI=1S/C21H21N5O3/c1-14-10-18(28-24-14)13-26(2)20-9-6-16(12-22-20)21-23-19(25-29-21)11-15-4-7-17(27-3)8-5-15/h4-10,12H,11,13H2,1-3H3
• InChIKey: JPTBRECPEWPQDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]pyridin-2-amine
• IUPAC Traditional name: 5-{3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]pyridin-2-amine
• Synonyms: 5-[3-(4-methoxybenzyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(3-methyl-5-isoxazolyl)methyl]-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.7488067
• LogD (pH = 7.4): 3.8263397
• Log P: 3.827428
• Molar Refractivity: 120.694 cm^3
• Polarizability: 40.86168 Å^3
• Polar Surface Area: 90.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.96
• LOG S: -5.03
• Polar Surface Area: 90.31 Å^2
• Rotatable Bonds: 6