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

• ChemBase ID: 702837
• Molecular Formular: C14H17Cl2NO3
• Molecular Mass: 318.19568
• Monoisotopic Mass: 317.05854877
• SMILES: N1(C(=O)CCOC)CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: COCCC(=O)N1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C14H17Cl2NO3/c1-19-6-4-14(18)17-5-7-20-13(9-17)10-2-3-11(15)12(16)8-10/h2-3,8,13H,4-7,9H2,1H3
• InChIKey: GGTPYCCNOZTULO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.253784
• LogD (pH = 7.4): 2.2537842
• Log P: 2.2537842
• Molar Refractivity: 78.379 cm^3
• Polarizability: 30.77035 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.81
• LOG S: -3.92
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4