2-[(2-chlorophenyl)methyl]-4-cyclobutanecarbonylmorpholine

• ChemBase ID: 600157
• Molecular Formular: C16H20ClNO2
• Molecular Mass: 293.7885
• Monoisotopic Mass: 293.11825657
• SMILES: N1(C(=O)C2CCC2)CC(Cc2c(Cl)cccc2)OCC1
• Canonical SMILES: O=C(N1CCOC(C1)Cc1ccccc1Cl)C1CCC1
• InChI: InChI=1S/C16H20ClNO2/c17-15-7-2-1-4-13(15)10-14-11-18(8-9-20-14)16(19)12-5-3-6-12/h1-2,4,7,12,14H,3,5-6,8-11H2
• InChIKey: QYTPUMBNBNGCEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-chlorophenyl)methyl]-4-cyclobutanecarbonylmorpholine
• IUPAC Traditional name: 2-[(2-chlorophenyl)methyl]-4-cyclobutanecarbonylmorpholine
• Synonyms: 2-(2-chlorobenzyl)-4-(cyclobutylcarbonyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.099874
• LogD (pH = 7.4): 3.0998743
• Log P: 3.0998743
• Molar Refractivity: 79.1766 cm^3
• Polarizability: 31.058537 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.9
• LOG S: -3.14
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3