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

• ChemBase ID: 548891
• Molecular Formular: C17H19N5O3
• Molecular Mass: 341.36446
• Monoisotopic Mass: 341.14878949
• SMILES: n1c(noc1CN(C(=O)CCc1c(onc1C)C)C)c1ccncc1
• Canonical SMILES: CN(C(=O)CCc1c(C)noc1C)Cc1onc(n1)c1ccncc1
• InChI: InChI=1S/C17H19N5O3/c1-11-14(12(2)24-20-11)4-5-16(23)22(3)10-15-19-17(21-25-15)13-6-8-18-9-7-13/h6-9H,4-5,10H2,1-3H3
• InChIKey: QTYCCTFUPGYDNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethyl-1,2-oxazol-4-yl)-N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• IUPAC Traditional name: 3-(dimethyl-1,2-oxazol-4-yl)-N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• Synonyms: 3-(3,5-dimethyl-4-isoxazolyl)-N-methyl-N-{[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3728662
• LogD (pH = 7.4): 1.3734615
• Log P: 1.373469
• Molar Refractivity: 102.5753 cm^3
• Polarizability: 34.389225 Å^3
• Polar Surface Area: 98.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.2
• LOG S: -2.71
• Polar Surface Area: 98.15 Å^2
• Rotatable Bonds: 6