N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-4-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]butanamide

• ChemBase ID: 684300
• Molecular Formular: C18H22N6O3
• Molecular Mass: 370.40568
• Monoisotopic Mass: 370.17533859
• SMILES: n1c(noc1C(C)C)CN(C(=O)CCCc1nc(no1)c1cnccc1)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C(C)C)C)CCCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C18H22N6O3/c1-12(2)18-20-14(22-27-18)11-24(3)16(25)8-4-7-15-21-17(23-26-15)13-6-5-9-19-10-13/h5-6,9-10,12H,4,7-8,11H2,1-3H3
• InChIKey: QIKFUTZBHHEASY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-4-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]butanamide
• IUPAC Traditional name: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-4-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]butanamide
• Synonyms: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-4-[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]butanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.4274035
• LogD (pH = 7.4): 2.4331164
• Log P: 2.4331899
• Molar Refractivity: 109.8604 cm^3
• Polarizability: 37.290344 Å^3
• Polar Surface Area: 111.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 1.34
• LOG S: -3.04
• Polar Surface Area: 111.04 Å^2
• Rotatable Bonds: 8