2-(4-chlorophenyl)-4-(4-propylpyrimidine-5-carbonyl)morpholine

• ChemBase ID: 345941
• Molecular Formular: C18H20ClN3O2
• Molecular Mass: 345.8233
• Monoisotopic Mass: 345.12440458
• SMILES: C(=O)(N1CC(c2ccc(cc2)Cl)OCC1)c1c(ncnc1)CCC
• Canonical SMILES: CCCc1ncncc1C(=O)N1CCOC(C1)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H20ClN3O2/c1-2-3-16-15(10-20-12-21-16)18(23)22-8-9-24-17(11-22)13-4-6-14(19)7-5-13/h4-7,10,12,17H,2-3,8-9,11H2,1H3
• InChIKey: UOJRAVMBTGFUEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-4-(4-propylpyrimidine-5-carbonyl)morpholine
• IUPAC Traditional name: 2-(4-chlorophenyl)-4-(4-propylpyrimidine-5-carbonyl)morpholine
• Synonyms: 2-(4-chlorophenyl)-4-[(4-propylpyrimidin-5-yl)carbonyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.793971
• LogD (pH = 7.4): 2.7939868
• Log P: 2.793987
• Molar Refractivity: 93.5756 cm^3
• Polarizability: 35.626793 Å^3
• Polar Surface Area: 55.32 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: 2.06
• LOG S: -3.48
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 4