methyl 5-[2-(4-chlorophenyl)morpholin-4-yl]pentanoate

• ChemBase ID: 575982
• Molecular Formular: C16H22ClNO3
• Molecular Mass: 311.80378
• Monoisotopic Mass: 311.12882125
• SMILES: N1(CC(c2ccc(cc2)Cl)OCC1)CCCCC(=O)OC
• Canonical SMILES: COC(=O)CCCCN1CCOC(C1)c1ccc(cc1)Cl
• InChI: InChI=1S/C16H22ClNO3/c1-20-16(19)4-2-3-9-18-10-11-21-15(12-18)13-5-7-14(17)8-6-13/h5-8,15H,2-4,9-12H2,1H3
• InChIKey: SKNLLTYRGFWHRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[2-(4-chlorophenyl)morpholin-4-yl]pentanoate
• IUPAC Traditional name: methyl 5-[2-(4-chlorophenyl)morpholin-4-yl]pentanoate
• Synonyms: methyl 5-[2-(4-chlorophenyl)morpholin-4-yl]pentanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2889203
• LogD (pH = 7.4): 2.7560048
• Log P: 2.954074
• Molar Refractivity: 83.0593 cm^3
• Polarizability: 32.86774 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.03
• LOG S: -3.05
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 7