N-(3-chloro-4-methylphenyl)-4-hydroxy-4-(hydroxymethyl)azepane-1-carboxamide

• ChemBase ID: 475267
• Molecular Formular: C15H21ClN2O3
• Molecular Mass: 312.79184
• Monoisotopic Mass: 312.12407022
• SMILES: C(=O)(N1CCC(O)(CO)CCC1)Nc1cc(c(cc1)C)Cl
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)Nc1ccc(c(c1)Cl)C
• InChI: InChI=1S/C15H21ClN2O3/c1-11-3-4-12(9-13(11)16)17-14(20)18-7-2-5-15(21,10-19)6-8-18/h3-4,9,19,21H,2,5-8,10H2,1H3,(H,17,20)
• InChIKey: LKNXUQFTLOYYOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-methylphenyl)-4-hydroxy-4-(hydroxymethyl)azepane-1-carboxamide
• IUPAC Traditional name: N-(3-chloro-4-methylphenyl)-4-hydroxy-4-(hydroxymethyl)azepane-1-carboxamide
• Synonyms: N-(3-chloro-4-methylphenyl)-4-hydroxy-4-(hydroxymethyl)-1-azepanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.324062
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.5113178
• LogD (pH = 7.4): 1.5113173
• Log P: 1.5113178
• Molar Refractivity: 83.7879 cm^3
• Polarizability: 31.584229 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.44
• LOG S: -2.71
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 2