1-[2-(3,4-dichlorophenyl)morpholin-4-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one

• ChemBase ID: 375404
• Molecular Formular: C16H18Cl2N4O2
• Molecular Mass: 369.24572
• Monoisotopic Mass: 368.0806812
• SMILES: n1c(n[nH]c1C)CCC(=O)N1CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: O=C(N1CCOC(C1)c1ccc(c(c1)Cl)Cl)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C16H18Cl2N4O2/c1-10-19-15(21-20-10)4-5-16(23)22-6-7-24-14(9-22)11-2-3-12(17)13(18)8-11/h2-3,8,14H,4-7,9H2,1H3,(H,19,20,21)
• InChIKey: OROBNGNOZRYVPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3,4-dichlorophenyl)morpholin-4-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC Traditional name: 1-[2-(3,4-dichlorophenyl)morpholin-4-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• Synonyms: 2-(3,4-dichlorophenyl)-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.131255
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4536123
• LogD (pH = 7.4): 2.446634
• Log P: 2.4544058
• Molar Refractivity: 93.4604 cm^3
• Polarizability: 35.53718 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: 2.41
• LOG S: -3.95
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4