N-[4-chloro-3-({[(1-hydroxycyclohexyl)methyl]carbamoyl}amino)phenyl]-2-methoxyacetamide

• ChemBase ID: 611287
• Molecular Formular: C17H24ClN3O4
• Molecular Mass: 369.84316
• Monoisotopic Mass: 369.14553394
• SMILES: C(=O)(Nc1cc(NC(=O)COC)ccc1Cl)NCC1(O)CCCCC1
• Canonical SMILES: COCC(=O)Nc1ccc(c(c1)NC(=O)NCC1(O)CCCCC1)Cl
• InChI: InChI=1S/C17H24ClN3O4/c1-25-10-15(22)20-12-5-6-13(18)14(9-12)21-16(23)19-11-17(24)7-3-2-4-8-17/h5-6,9,24H,2-4,7-8,10-11H2,1H3,(H,20,22)(H2,19,21,23)
• InChIKey: AYNVZAWRLKPTHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-chloro-3-({[(1-hydroxycyclohexyl)methyl]carbamoyl}amino)phenyl]-2-methoxyacetamide
• IUPAC Traditional name: N-[4-chloro-3-({[(1-hydroxycyclohexyl)methyl]carbamoyl}amino)phenyl]-2-methoxyacetamide
• Synonyms: N-{4-chloro-3-[({[(1-hydroxycyclohexyl)methyl]amino}carbonyl)amino]phenyl}-2-methoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.964633
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.8016573
• LogD (pH = 7.4): 1.8016462
• Log P: 1.8016574
• Molar Refractivity: 97.8117 cm^3
• Polarizability: 36.664474 Å^3
• Polar Surface Area: 99.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 2.31
• LOG S: -3.87
• Polar Surface Area: 99.69 Å^2
• Rotatable Bonds: 6