N-(adamantan-1-yl)-2-chloro-5-acetamidobenzamide

• ChemBase ID: 470974
• Molecular Formular: C19H23ClN2O2
• Molecular Mass: 346.85112
• Monoisotopic Mass: 346.14480567
• SMILES: c1(C(=O)NC23CC4CC(C2)CC(C3)C4)c(ccc(c1)NC(=O)C)Cl
• Canonical SMILES: O=C(c1cc(ccc1Cl)NC(=O)C)NC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C19H23ClN2O2/c1-11(23)21-15-2-3-17(20)16(7-15)18(24)22-19-8-12-4-13(9-19)6-14(5-12)10-19/h2-3,7,12-14H,4-6,8-10H2,1H3,(H,21,23)(H,22,24)
• InChIKey: DDFSTSIXJPWDOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(adamantan-1-yl)-2-chloro-5-acetamidobenzamide
• IUPAC Traditional name: N-(adamantan-1-yl)-2-chloro-5-acetamidobenzamide
• Synonyms: 5-(acetylamino)-N-1-adamantyl-2-chlorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.431314
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9807234
• LogD (pH = 7.4): 2.9807234
• Log P: 2.9807236
• Molar Refractivity: 95.3177 cm^3
• Polarizability: 36.16865 Å^3
• Polar Surface Area: 58.2 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: 2.87
• LOG S: -4.18
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3