2-(4-chlorophenyl)-4-[6-(methoxymethyl)pyrimidin-4-yl]morpholine

• ChemBase ID: 491790
• Molecular Formular: C16H18ClN3O2
• Molecular Mass: 319.78602
• Monoisotopic Mass: 319.10875451
• SMILES: N1(c2cc(ncn2)COC)CC(c2ccc(cc2)Cl)OCC1
• Canonical SMILES: COCc1ncnc(c1)N1CCOC(C1)c1ccc(cc1)Cl
• InChI: InChI=1S/C16H18ClN3O2/c1-21-10-14-8-16(19-11-18-14)20-6-7-22-15(9-20)12-2-4-13(17)5-3-12/h2-5,8,11,15H,6-7,9-10H2,1H3
• InChIKey: GXHYVMBSAZZYOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-4-[6-(methoxymethyl)pyrimidin-4-yl]morpholine
• IUPAC Traditional name: 2-(4-chlorophenyl)-4-[6-(methoxymethyl)pyrimidin-4-yl]morpholine
• Synonyms: 2-(4-chlorophenyl)-4-[6-(methoxymethyl)pyrimidin-4-yl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8678582
• LogD (pH = 7.4): 2.8791244
• Log P: 2.8792698
• Molar Refractivity: 86.6714 cm^3
• Polarizability: 32.848137 Å^3
• Polar Surface Area: 47.48 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: 1.93
• LOG S: -3.18
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 4