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

• ChemBase ID: 673182
• Molecular Formular: C16H20Cl2N2O2
• Molecular Mass: 343.2482
• Monoisotopic Mass: 342.09018325
• SMILES: N1(CC(c2cc(c(cc2)Cl)Cl)OCC1)CCC(=O)NC1CC1
• Canonical SMILES: O=C(NC1CC1)CCN1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C16H20Cl2N2O2/c17-13-4-1-11(9-14(13)18)15-10-20(7-8-22-15)6-5-16(21)19-12-2-3-12/h1,4,9,12,15H,2-3,5-8,10H2,(H,19,21)
• InChIKey: MHVCRNCSECECHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 2.12
• LOG S: -3.51
• Polar Surface Area: 41.57 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.458421
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7946233
• LogD (pH = 7.4): 2.5355496
• Log P: 2.5612926
• Molar Refractivity: 87.6691 cm^3
• Polarizability: 34.513897 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5