4-hydroxy-4-(hydroxymethyl)-N-(naphthalen-1-yl)azepane-1-carboxamide

• ChemBase ID: 860191
• Molecular Formular: C18H22N2O3
• Molecular Mass: 314.37888
• Monoisotopic Mass: 314.16304257
• SMILES: C(=O)(N1CCC(O)(CO)CCC1)Nc1c2c(ccc1)cccc2
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)Nc1cccc2c1cccc2
• InChI: InChI=1S/C18H22N2O3/c21-13-18(23)9-4-11-20(12-10-18)17(22)19-16-8-3-6-14-5-1-2-7-15(14)16/h1-3,5-8,21,23H,4,9-13H2,(H,19,22)
• InChIKey: YNFHZUCJTVYVRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-4-(hydroxymethyl)-N-(naphthalen-1-yl)azepane-1-carboxamide
• IUPAC Traditional name: 4-hydroxy-4-(hydroxymethyl)-N-(naphthalen-1-yl)azepane-1-carboxamide
• Synonyms: 4-hydroxy-4-(hydroxymethyl)-N-1-naphthylazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.701282
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.3833284
• LogD (pH = 7.4): 1.3833264
• Log P: 1.3833286
• Molar Refractivity: 90.3921 cm^3
• Polarizability: 35.405975 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: 1.18
• LOG S: -2.5
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 2