N-(4-chloro-3-methylphenyl)-2-[cyclopropyl(1,3-thiazol-5-ylmethyl)amino]acetamide

• ChemBase ID: 616023
• Molecular Formular: C16H18ClN3OS
• Molecular Mass: 335.85162
• Monoisotopic Mass: 335.08591089
• SMILES: N(C1CC1)(Cc1scnc1)CC(=O)Nc1cc(c(cc1)Cl)C
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)Cl)CN(C1CC1)Cc1cncs1
• InChI: InChI=1S/C16H18ClN3OS/c1-11-6-12(2-5-15(11)17)19-16(21)9-20(13-3-4-13)8-14-7-18-10-22-14/h2,5-7,10,13H,3-4,8-9H2,1H3,(H,19,21)
• InChIKey: IBSJPKNNPYWRGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chloro-3-methylphenyl)-2-[cyclopropyl(1,3-thiazol-5-ylmethyl)amino]acetamide
• IUPAC Traditional name: N-(4-chloro-3-methylphenyl)-2-[cyclopropyl(1,3-thiazol-5-ylmethyl)amino]acetamide
• Synonyms: N-(4-chloro-3-methylphenyl)-2-[cyclopropyl(1,3-thiazol-5-ylmethyl)amino]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.465862
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.517408
• LogD (pH = 7.4): 3.180707
• Log P: 3.2011907
• Molar Refractivity: 91.0123 cm^3
• Polarizability: 34.388546 Å^3
• Polar Surface Area: 45.23 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: 3.2
• LOG S: -4.38
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6