N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-1-(2-fluorophenyl)cyclopropane-1-carboxamide

• ChemBase ID: 695004
• Molecular Formular: C16H18FN3OS
• Molecular Mass: 319.3970232
• Monoisotopic Mass: 319.11546143
• SMILES: C1(CC1)(C(=O)NCc1nc(sc1)N(C)C)c1c(F)cccc1
• Canonical SMILES: O=C(C1(CC1)c1ccccc1F)NCc1csc(n1)N(C)C
• InChI: InChI=1S/C16H18FN3OS/c1-20(2)15-19-11(10-22-15)9-18-14(21)16(7-8-16)12-5-3-4-6-13(12)17/h3-6,10H,7-9H2,1-2H3,(H,18,21)
• InChIKey: LIUXJUKUARCGJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-1-(2-fluorophenyl)cyclopropane-1-carboxamide
• IUPAC Traditional name: N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-1-(2-fluorophenyl)cyclopropane-1-carboxamide
• Synonyms: N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-1-(2-fluorophenyl)cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.626825
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.062322
• LogD (pH = 7.4): 3.0627284
• Log P: 3.0627358
• Molar Refractivity: 84.7749 cm^3
• Polarizability: 31.899824 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.31
• LOG S: -3.5
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5