4-[2-(4-chlorophenyl)morpholine-4-carbonyl]-2-methoxyphenol

• ChemBase ID: 504292
• Molecular Formular: C18H18ClNO4
• Molecular Mass: 347.79282
• Monoisotopic Mass: 347.09243574
• SMILES: N1(C(=O)c2cc(c(cc2)O)OC)CC(c2ccc(cc2)Cl)OCC1
• Canonical SMILES: COc1cc(ccc1O)C(=O)N1CCOC(C1)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H18ClNO4/c1-23-16-10-13(4-7-15(16)21)18(22)20-8-9-24-17(11-20)12-2-5-14(19)6-3-12/h2-7,10,17,21H,8-9,11H2,1H3
• InChIKey: ULGTZGMDCJRIPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-chlorophenyl)morpholine-4-carbonyl]-2-methoxyphenol
• IUPAC Traditional name: 4-[2-(4-chlorophenyl)morpholine-4-carbonyl]-2-methoxyphenol
• Synonyms: 4-{[2-(4-chlorophenyl)morpholin-4-yl]carbonyl}-2-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.942502
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9796305
• LogD (pH = 7.4): 2.967598
• Log P: 2.9797862
• Molar Refractivity: 91.536 cm^3
• Polarizability: 35.10344 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.53
• LOG S: -3.9
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 3