1-{2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl}azepan-4-amine

• ChemBase ID: 776245
• Molecular Formular: C17H18F3N3OS
• Molecular Mass: 369.4045296
• Monoisotopic Mass: 369.11226787
• SMILES: c1(nc(sc1)c1ccc(C(F)(F)F)cc1)C(=O)N1CCC(N)CCC1
• Canonical SMILES: NC1CCCN(CC1)C(=O)c1csc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H18F3N3OS/c18-17(19,20)12-5-3-11(4-6-12)15-22-14(10-25-15)16(24)23-8-1-2-13(21)7-9-23/h3-6,10,13H,1-2,7-9,21H2
• InChIKey: LKXJXGBTMIDXGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl}azepan-4-amine
• IUPAC Traditional name: 1-{2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl}azepan-4-amine
• Synonyms: 1-({2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}carbonyl)-4-azepanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.07200849
• LogD (pH = 7.4): 0.4713124
• Log P: 2.9470406
• Molar Refractivity: 100.8679 cm^3
• Polarizability: 34.159355 Å^3
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.47
• LOG S: -4.0
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 3