4-[2-(3,4-dichlorophenyl)morpholine-4-carbonyl]-N-methyl-1,3-thiazol-2-amine

• ChemBase ID: 699922
• Molecular Formular: C15H15Cl2N3O2S
• Molecular Mass: 372.2695
• Monoisotopic Mass: 371.0262031
• SMILES: c1(nc(sc1)NC)C(=O)N1CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C15H15Cl2N3O2S/c1-18-15-19-12(8-23-15)14(21)20-4-5-22-13(7-20)9-2-3-10(16)11(17)6-9/h2-3,6,8,13H,4-5,7H2,1H3,(H,18,19)
• InChIKey: SJRCBJFAQFWMNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(3,4-dichlorophenyl)morpholine-4-carbonyl]-N-methyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-[2-(3,4-dichlorophenyl)morpholine-4-carbonyl]-N-methyl-1,3-thiazol-2-amine
• Synonyms: 4-{[2-(3,4-dichlorophenyl)morpholin-4-yl]carbonyl}-N-methyl-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.207565
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2467308
• LogD (pH = 7.4): 3.2467384
• Log P: 3.2467387
• Molar Refractivity: 92.4002 cm^3
• Polarizability: 34.758415 Å^3
• Polar Surface Area: 54.46 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: 1.37
• LOG S: -3.08
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 3