2-[({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)amino]-N-(1,3-thiazol-2-yl)acetamide

• ChemBase ID: 834314
• Molecular Formular: C18H23N3O3S
• Molecular Mass: 361.45852
• Monoisotopic Mass: 361.14601261
• SMILES: c1(NC(=O)CNCc2cc(c(cc2)OCC=C(C)C)OC)nccs1
• Canonical SMILES: COc1cc(CNCC(=O)Nc2nccs2)ccc1OCC=C(C)C
• InChI: InChI=1S/C18H23N3O3S/c1-13(2)6-8-24-15-5-4-14(10-16(15)23-3)11-19-12-17(22)21-18-20-7-9-25-18/h4-7,9-10,19H,8,11-12H2,1-3H3,(H,20,21,22)
• InChIKey: MHUQLHBHFTXCMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)amino]-N-(1,3-thiazol-2-yl)acetamide
• IUPAC Traditional name: 2-[({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)amino]-N-(1,3-thiazol-2-yl)acetamide
• Synonyms: 2-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]benzyl}amino)-N-1,3-thiazol-2-ylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.619293
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5601345
• LogD (pH = 7.4): 2.2732022
• Log P: 2.8328261
• Molar Refractivity: 100.3942 cm^3
• Polarizability: 38.127186 Å^3
• Polar Surface Area: 72.48 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.07
• LOG S: -4.46
• Polar Surface Area: 72.48 Å^2
• Rotatable Bonds: 9