1-[2-(3,4-dichlorophenyl)morpholin-4-yl]-2-methoxy-2-methylpropan-1-one

• ChemBase ID: 390122
• Molecular Formular: C15H19Cl2NO3
• Molecular Mass: 332.22226
• Monoisotopic Mass: 331.07419883
• SMILES: N1(C(=O)C(OC)(C)C)CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: COC(C(=O)N1CCOC(C1)c1ccc(c(c1)Cl)Cl)(C)C
• InChI: InChI=1S/C15H19Cl2NO3/c1-15(2,20-3)14(19)18-6-7-21-13(9-18)10-4-5-11(16)12(17)8-10/h4-5,8,13H,6-7,9H2,1-3H3
• InChIKey: YFZKRSUMPBYPDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3,4-dichlorophenyl)morpholin-4-yl]-2-methoxy-2-methylpropan-1-one
• IUPAC Traditional name: 1-[2-(3,4-dichlorophenyl)morpholin-4-yl]-2-methoxy-2-methylpropan-1-one
• Synonyms: 2-(3,4-dichlorophenyl)-4-(2-methoxy-2-methylpropanoyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0183015
• LogD (pH = 7.4): 3.0183015
• Log P: 3.0183015
• Molar Refractivity: 82.8868 cm^3
• Polarizability: 32.59834 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.34
• LOG S: -4.47
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3