N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}oxane-4-carboxamide

• ChemBase ID: 698010
• Molecular Formular: C14H22N2O2S
• Molecular Mass: 282.40168
• Monoisotopic Mass: 282.14019895
• SMILES: n1c(scc1CN(C(=O)C1CCOCC1)C)C(C)C
• Canonical SMILES: CC(c1scc(n1)CN(C(=O)C1CCOCC1)C)C
• InChI: InChI=1S/C14H22N2O2S/c1-10(2)13-15-12(9-19-13)8-16(3)14(17)11-4-6-18-7-5-11/h9-11H,4-8H2,1-3H3
• InChIKey: MFDOWYSTVPDTFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}oxane-4-carboxamide
• IUPAC Traditional name: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyloxane-4-carboxamide
• Synonyms: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyltetrahydro-2H-pyran-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6687996
• LogD (pH = 7.4): 1.6693867
• Log P: 1.6693943
• Molar Refractivity: 75.9509 cm^3
• Polarizability: 29.47506 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.95
• LOG S: -2.07
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4