4-acetamido-N-[2-(4-ethylmorpholin-2-yl)ethyl]-2-methylbenzamide

• ChemBase ID: 609829
• Molecular Formular: C18H27N3O3
• Molecular Mass: 333.42528
• Monoisotopic Mass: 333.20524174
• SMILES: c1(C(=O)NCCC2OCCN(C2)CC)c(cc(NC(=O)C)cc1)C
• Canonical SMILES: CCN1CCOC(C1)CCNC(=O)c1ccc(cc1C)NC(=O)C
• InChI: InChI=1S/C18H27N3O3/c1-4-21-9-10-24-16(12-21)7-8-19-18(23)17-6-5-15(11-13(17)2)20-14(3)22/h5-6,11,16H,4,7-10,12H2,1-3H3,(H,19,23)(H,20,22)
• InChIKey: GBSORQPCPXVNFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetamido-N-[2-(4-ethylmorpholin-2-yl)ethyl]-2-methylbenzamide
• IUPAC Traditional name: 4-acetamido-N-[2-(4-ethylmorpholin-2-yl)ethyl]-2-methylbenzamide
• Synonyms: 4-(acetylamino)-N-[2-(4-ethylmorpholin-2-yl)ethyl]-2-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.759775
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.88298494
• LogD (pH = 7.4): 0.7401577
• Log P: 1.0753728
• Molar Refractivity: 96.3151 cm^3
• Polarizability: 36.034336 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.02
• LOG S: -2.5
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6