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

• ChemBase ID: 764123
• Molecular Formular: C12H18N2O2S
• Molecular Mass: 254.34852
• Monoisotopic Mass: 254.10889883
• SMILES: C(=O)(N(CCc1c(ncs1)C)C)C1OCCC1
• Canonical SMILES: O=C(N(CCc1scnc1C)C)C1CCCO1
• InChI: InChI=1S/C12H18N2O2S/c1-9-11(17-8-13-9)5-6-14(2)12(15)10-4-3-7-16-10/h8,10H,3-7H2,1-2H3
• InChIKey: MWMSCUGLJRAWNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]oxolane-2-carboxamide
• IUPAC Traditional name: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]oxolane-2-carboxamide
• Synonyms: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]tetrahydrofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.981882
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.79610485
• LogD (pH = 7.4): 0.79642856
• Log P: 0.79643273
• Molar Refractivity: 67.061 cm^3
• Polarizability: 25.809208 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: -0.19
• LOG S: -2.2
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4