4-hydroxy-4-(hydroxymethyl)-N-[4-(propylsulfanyl)phenyl]azepane-1-carboxamide

• ChemBase ID: 862475
• Molecular Formular: C17H26N2O3S
• Molecular Mass: 338.46494
• Monoisotopic Mass: 338.1664137
• SMILES: C(=O)(N1CCC(O)(CO)CCC1)Nc1ccc(SCCC)cc1
• Canonical SMILES: CCCSc1ccc(cc1)NC(=O)N1CCCC(CC1)(O)CO
• InChI: InChI=1S/C17H26N2O3S/c1-2-12-23-15-6-4-14(5-7-15)18-16(21)19-10-3-8-17(22,13-20)9-11-19/h4-7,20,22H,2-3,8-13H2,1H3,(H,18,21)
• InChIKey: ZTWHSUMXLVRNOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-4-(hydroxymethyl)-N-[4-(propylsulfanyl)phenyl]azepane-1-carboxamide
• IUPAC Traditional name: 4-hydroxy-4-(hydroxymethyl)-N-[4-(propylsulfanyl)phenyl]azepane-1-carboxamide
• Synonyms: 4-hydroxy-4-(hydroxymethyl)-N-[4-(propylthio)phenyl]azepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.304556
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.7976213
• LogD (pH = 7.4): 1.7976208
• Log P: 1.7976213
• Molar Refractivity: 96.0226 cm^3
• Polarizability: 36.47645 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.4
• LOG S: -2.86
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 5