1-[2-(3,4-dichlorophenyl)morpholin-4-yl]-2-(1H-1,2,4-triazol-3-ylsulfanyl)ethan-1-one

• ChemBase ID: 623236
• Molecular Formular: C14H14Cl2N4O2S
• Molecular Mass: 373.25756
• Monoisotopic Mass: 372.02145207
• SMILES: n1c(n[nH]c1)SCC(=O)N1CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: O=C(N1CCOC(C1)c1ccc(c(c1)Cl)Cl)CSc1n[nH]cn1
• InChI: InChI=1S/C14H14Cl2N4O2S/c15-10-2-1-9(5-11(10)16)12-6-20(3-4-22-12)13(21)7-23-14-17-8-18-19-14/h1-2,5,8,12H,3-4,6-7H2,(H,17,18,19)
• InChIKey: DFIYJZJKOPIVNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.06186
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.478678
• LogD (pH = 7.4): 2.4696343
• Log P: 2.4788013
• Molar Refractivity: 92.4391 cm^3
• Polarizability: 35.044724 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.02
• LOG S: -4.5
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4