N-(3-hydroxyadamantan-1-yl)-3-[(thiophen-2-ylmethyl)amino]benzamide

• ChemBase ID: 325602
• Molecular Formular: C22H26N2O2S
• Molecular Mass: 382.51904
• Monoisotopic Mass: 382.17149908
• SMILES: C12(NC(=O)c3cc(NCc4sccc4)ccc3)CC3(CC(C1)CC(C2)C3)O
• Canonical SMILES: O=C(c1cccc(c1)NCc1cccs1)NC12CC3CC(C1)CC(C2)(C3)O
• InChI: InChI=1S/C22H26N2O2S/c25-20(17-3-1-4-18(8-17)23-13-19-5-2-6-27-19)24-21-9-15-7-16(10-21)12-22(26,11-15)14-21/h1-6,8,15-16,23,26H,7,9-14H2,(H,24,25)
• InChIKey: UVAGYJGTDZNMCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-hydroxyadamantan-1-yl)-3-[(thiophen-2-ylmethyl)amino]benzamide
• IUPAC Traditional name: N-(3-hydroxyadamantan-1-yl)-3-[(thiophen-2-ylmethyl)amino]benzamide
• Synonyms: N-(3-hydroxy-1-adamantyl)-3-[(2-thienylmethyl)amino]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.607094
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.8602483
• LogD (pH = 7.4): 2.8610892
• Log P: 2.8611
• Molar Refractivity: 108.9847 cm^3
• Polarizability: 41.236988 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 3.06
• LOG S: -4.6
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5