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

• ChemBase ID: 494155
• Molecular Formular: C17H24Cl2N2O2
• Molecular Mass: 359.29066
• Monoisotopic Mass: 358.12148338
• SMILES: N1(CC(c2cc(c(cc2)Cl)Cl)OCC1)CCC(=O)NC(C)(C)C
• Canonical SMILES: O=C(NC(C)(C)C)CCN1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C17H24Cl2N2O2/c1-17(2,3)20-16(22)6-7-21-8-9-23-15(11-21)12-4-5-13(18)14(19)10-12/h4-5,10,15H,6-9,11H2,1-3H3,(H,20,22)
• InChIKey: LJPHFDRQEFVYQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.556828
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4047174
• LogD (pH = 7.4): 3.125419
• Log P: 3.1496878
• Molar Refractivity: 94.2635 cm^3
• Polarizability: 37.065628 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: 2.98
• LOG S: -4.37
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5