1-(methoxymethyl)-N-{[2-(3-methylphenyl)-1,3-thiazol-4-yl]methyl}cyclobutane-1-carboxamide

• ChemBase ID: 638449
• Molecular Formular: C18H22N2O2S
• Molecular Mass: 330.44448
• Monoisotopic Mass: 330.14019895
• SMILES: n1c(scc1CNC(=O)C1(COC)CCC1)c1cc(ccc1)C
• Canonical SMILES: COCC1(CCC1)C(=O)NCc1csc(n1)c1cccc(c1)C
• InChI: InChI=1S/C18H22N2O2S/c1-13-5-3-6-14(9-13)16-20-15(11-23-16)10-19-17(21)18(12-22-2)7-4-8-18/h3,5-6,9,11H,4,7-8,10,12H2,1-2H3,(H,19,21)
• InChIKey: AOINGZJTZSNPBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(methoxymethyl)-N-{[2-(3-methylphenyl)-1,3-thiazol-4-yl]methyl}cyclobutane-1-carboxamide
• IUPAC Traditional name: 1-(methoxymethyl)-N-{[2-(3-methylphenyl)-1,3-thiazol-4-yl]methyl}cyclobutane-1-carboxamide
• Synonyms: 1-(methoxymethyl)-N-{[2-(3-methylphenyl)-1,3-thiazol-4-yl]methyl}cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.037368
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3389425
• LogD (pH = 7.4): 3.3390503
• Log P: 3.3390517
• Molar Refractivity: 101.8313 cm^3
• Polarizability: 36.042458 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.97
• LOG S: -4.15
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 6