N-[(2-chloro-6-fluorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase ID: 632384
• Molecular Formular: C16H17ClFN3OS
• Molecular Mass: 353.8420832
• Monoisotopic Mass: 353.07648908
• SMILES: c1(sc(nc1)CN1CCCC1)C(=O)NCc1c(F)cccc1Cl
• Canonical SMILES: O=C(c1cnc(s1)CN1CCCC1)NCc1c(F)cccc1Cl
• InChI: InChI=1S/C16H17ClFN3OS/c17-12-4-3-5-13(18)11(12)8-20-16(22)14-9-19-15(23-14)10-21-6-1-2-7-21/h3-5,9H,1-2,6-8,10H2,(H,20,22)
• InChIKey: CNFGUJDCXUNRRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chloro-6-fluorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: N-[(2-chloro-6-fluorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• Synonyms: N-(2-chloro-6-fluorobenzyl)-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.33398
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6724693
• LogD (pH = 7.4): 2.6766436
• Log P: 2.7303748
• Molar Refractivity: 90.0701 cm^3
• Polarizability: 34.021584 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: 3
• H Donor: 1
• Log P: 2.72
• LOG S: -4.1
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5