2-(dimethylamino)-2-(3-fluorophenyl)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]acetamide

• ChemBase ID: 606106
• Molecular Formular: C17H22FN3OS
• Molecular Mass: 335.4394832
• Monoisotopic Mass: 335.14676156
• SMILES: n1c(scc1C)CCCNC(=O)C(c1cc(F)ccc1)N(C)C
• Canonical SMILES: CN(C(c1cccc(c1)F)C(=O)NCCCc1scc(n1)C)C
• InChI: InChI=1S/C17H22FN3OS/c1-12-11-23-15(20-12)8-5-9-19-17(22)16(21(2)3)13-6-4-7-14(18)10-13/h4,6-7,10-11,16H,5,8-9H2,1-3H3,(H,19,22)
• InChIKey: VNQMZEWBEKYKBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]acetamide
• IUPAC Traditional name: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]acetamide
• Synonyms: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.497647
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8585088
• LogD (pH = 7.4): 2.1569
• Log P: 2.277494
• Molar Refractivity: 90.5598 cm^3
• Polarizability: 34.75106 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.92
• LOG S: -4.14
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7