N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]cyclohex-3-ene-1-carboxamide

• ChemBase ID: 778263
• Molecular Formular: C14H21N3O2
• Molecular Mass: 263.33544
• Monoisotopic Mass: 263.16337693
• SMILES: c1(n(ccn1)C)CN(C(=O)C1CC=CCC1)CCO
• Canonical SMILES: OCCN(C(=O)C1CCC=CC1)Cc1nccn1C
• InChI: InChI=1S/C14H21N3O2/c1-16-8-7-15-13(16)11-17(9-10-18)14(19)12-5-3-2-4-6-12/h2-3,7-8,12,18H,4-6,9-11H2,1H3
• InChIKey: QJQIQCJXDQQVFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]cyclohex-3-ene-1-carboxamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-N-[(1-methylimidazol-2-yl)methyl]cyclohex-3-ene-1-carboxamide
• Synonyms: N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]cyclohex-3-ene-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.573387
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.16731352
• LogD (pH = 7.4): 0.36371866
• Log P: 0.38138798
• Molar Refractivity: 74.6615 cm^3
• Polarizability: 28.184404 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.78
• LOG S: -1.79
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5