2-[2-(4-chlorophenyl)morpholin-4-yl]-1,3-thiazole-4-carboxamide

• ChemBase ID: 497540
• Molecular Formular: C14H14ClN3O2S
• Molecular Mass: 323.79786
• Monoisotopic Mass: 323.04952538
• SMILES: c1(nc(cs1)C(=O)N)N1CC(c2ccc(cc2)Cl)OCC1
• Canonical SMILES: Clc1ccc(cc1)C1OCCN(C1)c1scc(n1)C(=O)N
• InChI: InChI=1S/C14H14ClN3O2S/c15-10-3-1-9(2-4-10)12-7-18(5-6-20-12)14-17-11(8-21-14)13(16)19/h1-4,8,12H,5-7H2,(H2,16,19)
• InChIKey: HKXHYQKATVFBDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-chlorophenyl)morpholin-4-yl]-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-[2-(4-chlorophenyl)morpholin-4-yl]-1,3-thiazole-4-carboxamide
• Synonyms: 2-[2-(4-chlorophenyl)morpholin-4-yl]-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.210562
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8306065
• LogD (pH = 7.4): 2.8306077
• Log P: 2.8306074
• Molar Refractivity: 82.0368 cm^3
• Polarizability: 30.965178 Å^3
• Polar Surface Area: 68.45 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: 0.94
• LOG S: -2.36
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 3