N-methyl-2-(oxolan-2-ylmethoxy)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase ID: 720907
• Molecular Formular: C16H20N2O3S2
• Molecular Mass: 352.4716
• Monoisotopic Mass: 352.09153451
• SMILES: n1c(scc1CN(C(=O)COCC1OCCC1)C)c1sccc1
• Canonical SMILES: O=C(N(Cc1csc(n1)c1cccs1)C)COCC1CCCO1
• InChI: InChI=1S/C16H20N2O3S2/c1-18(15(19)10-20-9-13-4-2-6-21-13)8-12-11-23-16(17-12)14-5-3-7-22-14/h3,5,7,11,13H,2,4,6,8-10H2,1H3
• InChIKey: YZLLFKLLWGMETG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-(oxolan-2-ylmethoxy)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC Traditional name: N-methyl-2-(oxolan-2-ylmethoxy)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• Synonyms: N-methyl-2-(tetrahydro-2-furanylmethoxy)-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.792063
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9281613
• LogD (pH = 7.4): 1.928187
• Log P: 1.9281874
• Molar Refractivity: 100.2577 cm^3
• Polarizability: 35.54314 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.69
• LOG S: -3.21
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 7