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

• ChemBase ID: 574995
• Molecular Formular: C15H16Cl2N4O2
• Molecular Mass: 355.21914
• Monoisotopic Mass: 354.06503113
• SMILES: N1(C(=O)CCn2cnnc2)CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: O=C(N1CCOC(C1)c1ccc(c(c1)Cl)Cl)CCn1cnnc1
• InChI: InChI=1S/C15H16Cl2N4O2/c16-12-2-1-11(7-13(12)17)14-8-21(5-6-23-14)15(22)3-4-20-9-18-19-10-20/h1-2,7,9-10,14H,3-6,8H2
• InChIKey: RUFYGCCRBJTYER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2469593
• LogD (pH = 7.4): 1.2472314
• Log P: 1.2472348
• Molar Refractivity: 89.4922 cm^3
• Polarizability: 33.79472 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.03
• LOG S: -3.52
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4