3-[2-(3,4-dichlorophenyl)morpholin-4-yl]-N-(propan-2-yl)propanamide

• ChemBase ID: 618025
• Molecular Formular: C16H22Cl2N2O2
• Molecular Mass: 345.26408
• Monoisotopic Mass: 344.10583331
• SMILES: N1(CC(c2cc(c(cc2)Cl)Cl)OCC1)CCC(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)CCN1CCOC(C1)c1ccc(c(c1)Cl)Cl)C
• InChI: InChI=1S/C16H22Cl2N2O2/c1-11(2)19-16(21)5-6-20-7-8-22-15(10-20)12-3-4-13(17)14(18)9-12/h3-4,9,11,15H,5-8,10H2,1-2H3,(H,19,21)
• InChIKey: AKBWIAPNZXJVQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(3,4-dichlorophenyl)morpholin-4-yl]-N-(propan-2-yl)propanamide
• IUPAC Traditional name: 3-[2-(3,4-dichlorophenyl)morpholin-4-yl]-N-isopropylpropanamide
• Synonyms: 3-[2-(3,4-dichlorophenyl)morpholin-4-yl]-N-isopropylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.585527
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1024415
• LogD (pH = 7.4): 2.843368
• Log P: 2.869111
• Molar Refractivity: 89.6253 cm^3
• Polarizability: 35.23117 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.63
• LOG S: -3.96
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5