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

• ChemBase ID: 493094
• Molecular Formular: C18H18F3N5O3
• Molecular Mass: 409.3624296
• Monoisotopic Mass: 409.13617412
• SMILES: c1(nonc1C)CN(C(=O)CCc1nnc(o1)Cc1cc(C(F)(F)F)ccc1)C
• Canonical SMILES: O=C(N(Cc1nonc1C)C)CCc1nnc(o1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H18F3N5O3/c1-11-14(25-29-24-11)10-26(2)17(27)7-6-15-22-23-16(28-15)9-12-4-3-5-13(8-12)18(19,20)21/h3-5,8H,6-7,9-10H2,1-2H3
• InChIKey: DBEXKXYEYMBJEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-yl)propanamide
• IUPAC Traditional name: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-yl)propanamide
• Synonyms: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-{5-[3-(trifluoromethyl)benzyl]-1,3,4-oxadiazol-2-yl}propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.904436
• LogD (pH = 7.4): 0.90443605
• Log P: 0.90443605
• Molar Refractivity: 98.122 cm^3
• Polarizability: 35.041107 Å^3
• Polar Surface Area: 98.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.1
• LOG S: -4.1
• Polar Surface Area: 98.15 Å^2
• Rotatable Bonds: 7