2-(3,4-dichlorophenyl)-4-(4-propylpyrimidine-5-carbonyl)morpholine

• ChemBase ID: 458028
• Molecular Formular: C18H19Cl2N3O2
• Molecular Mass: 380.26836
• Monoisotopic Mass: 379.08543222
• SMILES: C(=O)(N1CC(c2cc(c(cc2)Cl)Cl)OCC1)c1c(ncnc1)CCC
• Canonical SMILES: CCCc1ncncc1C(=O)N1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C18H19Cl2N3O2/c1-2-3-16-13(9-21-11-22-16)18(24)23-6-7-25-17(10-23)12-4-5-14(19)15(20)8-12/h4-5,8-9,11,17H,2-3,6-7,10H2,1H3
• InChIKey: DEIRXKJBANNPLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dichlorophenyl)-4-(4-propylpyrimidine-5-carbonyl)morpholine
• IUPAC Traditional name: 2-(3,4-dichlorophenyl)-4-(4-propylpyrimidine-5-carbonyl)morpholine
• Synonyms: 2-(3,4-dichlorophenyl)-4-[(4-propylpyrimidin-5-yl)carbonyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3980157
• LogD (pH = 7.4): 3.3980315
• Log P: 3.3980317
• Molar Refractivity: 98.3804 cm^3
• Polarizability: 37.567657 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: 2.53
• LOG S: -4.13
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 4