2-chloro-3-methyl-N-{2-[4-(propan-2-yl)morpholin-2-yl]ethyl}benzamide

• ChemBase ID: 511088
• Molecular Formular: C17H25ClN2O2
• Molecular Mass: 324.8456
• Monoisotopic Mass: 324.16045573
• SMILES: c1(c(c(ccc1)C)Cl)C(=O)NCCC1CN(C(C)C)CCO1
• Canonical SMILES: CC(N1CCOC(C1)CCNC(=O)c1cccc(c1Cl)C)C
• InChI: InChI=1S/C17H25ClN2O2/c1-12(2)20-9-10-22-14(11-20)7-8-19-17(21)15-6-4-5-13(3)16(15)18/h4-6,12,14H,7-11H2,1-3H3,(H,19,21)
• InChIKey: KBGSXNLIGAHDSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-methyl-N-{2-[4-(propan-2-yl)morpholin-2-yl]ethyl}benzamide
• IUPAC Traditional name: 2-chloro-N-[2-(4-isopropylmorpholin-2-yl)ethyl]-3-methylbenzamide
• Synonyms: 2-chloro-N-[2-(4-isopropylmorpholin-2-yl)ethyl]-3-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.696443
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.63001895
• LogD (pH = 7.4): 2.3485713
• Log P: 2.858282
• Molar Refractivity: 90.6757 cm^3
• Polarizability: 34.87531 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: 2.25
• LOG S: -3.49
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5