N-(4-chloro-2-ethylphenyl)-2-(hydroxymethyl)azepane-1-carboxamide

• ChemBase ID: 787908
• Molecular Formular: C16H23ClN2O2
• Molecular Mass: 310.81902
• Monoisotopic Mass: 310.14480567
• SMILES: C(=O)(N1C(CO)CCCCC1)Nc1c(cc(cc1)Cl)CC
• Canonical SMILES: OCC1CCCCCN1C(=O)Nc1ccc(cc1CC)Cl
• InChI: InChI=1S/C16H23ClN2O2/c1-2-12-10-13(17)7-8-15(12)18-16(21)19-9-5-3-4-6-14(19)11-20/h7-8,10,14,20H,2-6,9,11H2,1H3,(H,18,21)
• InChIKey: CJPFUXUMVJWUMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chloro-2-ethylphenyl)-2-(hydroxymethyl)azepane-1-carboxamide
• IUPAC Traditional name: N-(4-chloro-2-ethylphenyl)-2-(hydroxymethyl)azepane-1-carboxamide
• Synonyms: N-(4-chloro-2-ethylphenyl)-2-(hydroxymethyl)azepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.450713
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.5513973
• LogD (pH = 7.4): 3.551397
• Log P: 3.5513973
• Molar Refractivity: 86.5436 cm^3
• Polarizability: 32.764282 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.33
• LOG S: -4.31
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3