N-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-2,5-dimethyl-1,3-thiazole-4-carboxamide

• ChemBase ID: 447453
• Molecular Formular: C18H22ClN3OS
• Molecular Mass: 363.90478
• Monoisotopic Mass: 363.11721102
• SMILES: c1(nc(sc1C)C)C(=O)NCC(N1CCCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(N1CCCC1)CNC(=O)c1nc(sc1C)C
• InChI: InChI=1S/C18H22ClN3OS/c1-12-17(21-13(2)24-12)18(23)20-11-16(22-9-3-4-10-22)14-5-7-15(19)8-6-14/h5-8,16H,3-4,9-11H2,1-2H3,(H,20,23)
• InChIKey: PKZVSWLPFYTHPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-2,5-dimethyl-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-2,5-dimethyl-1,3-thiazole-4-carboxamide
• Synonyms: N-[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2,5-dimethyl-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.140095
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9061577
• LogD (pH = 7.4): 3.433803
• Log P: 3.6738577
• Molar Refractivity: 99.0142 cm^3
• Polarizability: 37.78984 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: 2.45
• LOG S: -3.95
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5