5-[2-(3,4-dichlorophenyl)morpholine-4-carbonyl]-4-ethyl-1,3-thiazol-2-amine

• ChemBase ID: 654585
• Molecular Formular: C16H17Cl2N3O2S
• Molecular Mass: 386.29608
• Monoisotopic Mass: 385.04185316
• SMILES: c1(C(=O)N2CC(c3cc(c(cc3)Cl)Cl)OCC2)c(nc(s1)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCOC(C1)c1ccc(c(c1)Cl)Cl)N
• InChI: InChI=1S/C16H17Cl2N3O2S/c1-2-12-14(24-16(19)20-12)15(22)21-5-6-23-13(8-21)9-3-4-10(17)11(18)7-9/h3-4,7,13H,2,5-6,8H2,1H3,(H2,19,20)
• InChIKey: DWOWXHLGXNEJMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(3,4-dichlorophenyl)morpholine-4-carbonyl]-4-ethyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-[2-(3,4-dichlorophenyl)morpholine-4-carbonyl]-4-ethyl-1,3-thiazol-2-amine
• Synonyms: 5-{[2-(3,4-dichlorophenyl)morpholin-4-yl]carbonyl}-4-ethyl-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.805929
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5215335
• LogD (pH = 7.4): 3.5235045
• Log P: 3.5235295
• Molar Refractivity: 96.2813 cm^3
• Polarizability: 36.50735 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: 2.17
• LOG S: -3.87
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 3