N-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-3-(hydroxymethyl)morpholine-4-carboxamide

• ChemBase ID: 559547
• Molecular Formular: C17H22ClN3O4
• Molecular Mass: 367.82728
• Monoisotopic Mass: 367.12988388
• SMILES: C(=O)(N1C(COCC1)CO)Nc1cc(C(=O)N2CCCC2)ccc1Cl
• Canonical SMILES: OCC1COCCN1C(=O)Nc1cc(ccc1Cl)C(=O)N1CCCC1
• InChI: InChI=1S/C17H22ClN3O4/c18-14-4-3-12(16(23)20-5-1-2-6-20)9-15(14)19-17(24)21-7-8-25-11-13(21)10-22/h3-4,9,13,22H,1-2,5-8,10-11H2,(H,19,24)
• InChIKey: ZHEXPOXQIYQJQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-3-(hydroxymethyl)morpholine-4-carboxamide
• IUPAC Traditional name: N-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-3-(hydroxymethyl)morpholine-4-carboxamide
• Synonyms: N-[2-chloro-5-(pyrrolidin-1-ylcarbonyl)phenyl]-3-(hydroxymethyl)morpholine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.865413
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7837617
• LogD (pH = 7.4): 0.78374785
• Log P: 0.783762
• Molar Refractivity: 95.6457 cm^3
• Polarizability: 35.763752 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.69
• LOG S: -2.6
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 3