N,3,5-trimethyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]adamantane-1-carboxamide

• ChemBase ID: 674405
• Molecular Formular: C19H29N3O
• Molecular Mass: 315.45306
• Monoisotopic Mass: 315.23106256
• SMILES: C12(C(=O)N(Cc3nc(c[nH]3)C)C)CC3(CC(C1)(CC(C2)C3)C)C
• Canonical SMILES: Cc1c[nH]c(n1)CN(C(=O)C12CC3CC(C2)(CC(C1)(C3)C)C)C
• InChI: InChI=1S/C19H29N3O/c1-13-8-20-15(21-13)9-22(4)16(23)19-7-14-5-17(2,11-19)10-18(3,6-14)12-19/h8,14H,5-7,9-12H2,1-4H3,(H,20,21)
• InChIKey: ZHDIQZXHSRUIKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,3,5-trimethyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]adamantane-1-carboxamide
• IUPAC Traditional name: N,3,5-trimethyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]adamantane-1-carboxamide
• Synonyms: N,3,5-trimethyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]adamantane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.999555
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8023182
• LogD (pH = 7.4): 2.411604
• Log P: 2.4308197
• Molar Refractivity: 90.44 cm^3
• Polarizability: 35.55029 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.76
• LOG S: -3.86
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3