N-methyl-3-(4-methyl-1,3-thiazol-5-yl)-N-[1-(1,2-oxazol-3-yl)ethyl]propanamide

• ChemBase ID: 862362
• Molecular Formular: C13H17N3O2S
• Molecular Mass: 279.35798
• Monoisotopic Mass: 279.1041478
• SMILES: c1(nocc1)C(N(C(=O)CCc1c(ncs1)C)C)C
• Canonical SMILES: O=C(N(C(c1nocc1)C)C)CCc1scnc1C
• InChI: InChI=1S/C13H17N3O2S/c1-9-12(19-8-14-9)4-5-13(17)16(3)10(2)11-6-7-18-15-11/h6-8,10H,4-5H2,1-3H3
• InChIKey: WETUMFPXYYGPMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-(4-methyl-1,3-thiazol-5-yl)-N-[1-(1,2-oxazol-3-yl)ethyl]propanamide
• IUPAC Traditional name: N-methyl-3-(4-methyl-1,3-thiazol-5-yl)-N-[1-(1,2-oxazol-3-yl)ethyl]propanamide
• Synonyms: N-[1-(3-isoxazolyl)ethyl]-N-methyl-3-(4-methyl-1,3-thiazol-5-yl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3574959
• LogD (pH = 7.4): 1.3578252
• Log P: 1.3578293
• Molar Refractivity: 73.3465 cm^3
• Polarizability: 27.755829 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.14
• LOG S: -2.67
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 5