2-amino-4-methyl-N-{2-[2-(trifluoromethyl)phenyl]ethyl}-1,3-benzothiazole-6-carboxamide

• ChemBase ID: 857797
• Molecular Formular: C18H16F3N3OS
• Molecular Mass: 379.3993496
• Monoisotopic Mass: 379.09661781
• SMILES: n1c(sc2c1c(cc(C(=O)NCCc1c(C(F)(F)F)cccc1)c2)C)N
• Canonical SMILES: Nc1nc2c(s1)cc(cc2C)C(=O)NCCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H16F3N3OS/c1-10-8-12(9-14-15(10)24-17(22)26-14)16(25)23-7-6-11-4-2-3-5-13(11)18(19,20)21/h2-5,8-9H,6-7H2,1H3,(H2,22,24)(H,23,25)
• InChIKey: ULWUVKMZJZWAJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-methyl-N-{2-[2-(trifluoromethyl)phenyl]ethyl}-1,3-benzothiazole-6-carboxamide
• IUPAC Traditional name: 2-amino-4-methyl-N-{2-[2-(trifluoromethyl)phenyl]ethyl}-1,3-benzothiazole-6-carboxamide
• Synonyms: 2-amino-4-methyl-N-{2-[2-(trifluoromethyl)phenyl]ethyl}-1,3-benzothiazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.71356
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.4151893
• LogD (pH = 7.4): 4.447093
• Log P: 4.4475164
• Molar Refractivity: 95.66 cm^3
• Polarizability: 35.657154 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.58
• LOG S: -5.02
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 5