N-(4-chloro-3-methoxyphenyl)-2-{methyl[1-(1,3-thiazol-2-yl)ethyl]amino}acetamide

• ChemBase ID: 747682
• Molecular Formular: C15H18ClN3O2S
• Molecular Mass: 339.84032
• Monoisotopic Mass: 339.08082551
• SMILES: c1(nccs1)C(N(CC(=O)Nc1cc(c(cc1)Cl)OC)C)C
• Canonical SMILES: COc1cc(ccc1Cl)NC(=O)CN(C(c1nccs1)C)C
• InChI: InChI=1S/C15H18ClN3O2S/c1-10(15-17-6-7-22-15)19(2)9-14(20)18-11-4-5-12(16)13(8-11)21-3/h4-8,10H,9H2,1-3H3,(H,18,20)
• InChIKey: IZCAUBRUDLHJOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chloro-3-methoxyphenyl)-2-{methyl[1-(1,3-thiazol-2-yl)ethyl]amino}acetamide
• IUPAC Traditional name: N-(4-chloro-3-methoxyphenyl)-2-{methyl[1-(1,3-thiazol-2-yl)ethyl]amino}acetamide
• Synonyms: N-(4-chloro-3-methoxyphenyl)-2-{methyl[1-(1,3-thiazol-2-yl)ethyl]amino}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.159861
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.254647
• LogD (pH = 7.4): 2.5681224
• Log P: 2.5740247
• Molar Refractivity: 89.2599 cm^3
• Polarizability: 34.075535 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.44
• LOG S: -3.76
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6