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

• ChemBase ID: 445135
• Molecular Formular: C16H18Cl2N4O2
• Molecular Mass: 369.24572
• Monoisotopic Mass: 368.0806812
• SMILES: N1(C(=O)CCCn2ncnc2)CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: O=C(N1CCOC(C1)c1ccc(c(c1)Cl)Cl)CCCn1cncn1
• InChI: InChI=1S/C16H18Cl2N4O2/c17-13-4-3-12(8-14(13)18)15-9-21(6-7-24-15)16(23)2-1-5-22-11-19-10-20-22/h3-4,8,10-11,15H,1-2,5-7,9H2
• InChIKey: HAJKSFXEPOKMKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3,4-dichlorophenyl)morpholin-4-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-[2-(3,4-dichlorophenyl)morpholin-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• Synonyms: 2-(3,4-dichlorophenyl)-4-[4-(1H-1,2,4-triazol-1-yl)butanoyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.132237
• LogD (pH = 7.4): 2.132479
• Log P: 2.132482
• Molar Refractivity: 104.257 cm^3
• Polarizability: 35.61272 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.25
• LOG S: -3.81
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5