1-[2-(3,4-dichlorophenyl)morpholin-4-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase ID: 520992
• Molecular Formular: C16H16Cl2N2O2S
• Molecular Mass: 371.28144
• Monoisotopic Mass: 370.03095412
• SMILES: N1(C(=O)Cc2nc(sc2)C)CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: O=C(N1CCOC(C1)c1ccc(c(c1)Cl)Cl)Cc1csc(n1)C
• InChI: InChI=1S/C16H16Cl2N2O2S/c1-10-19-12(9-23-10)7-16(21)20-4-5-22-15(8-20)11-2-3-13(17)14(18)6-11/h2-3,6,9,15H,4-5,7-8H2,1H3
• InChIKey: JHAMBPWLBRVZQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3,4-dichlorophenyl)morpholin-4-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC Traditional name: 1-[2-(3,4-dichlorophenyl)morpholin-4-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• Synonyms: 2-(3,4-dichlorophenyl)-4-[(2-methyl-1,3-thiazol-4-yl)acetyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1915832
• LogD (pH = 7.4): 3.1929235
• Log P: 3.1929405
• Molar Refractivity: 91.2252 cm^3
• Polarizability: 35.53866 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.39
• LOG S: -4.8
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3