N-[2-hydroxy-2-(1-methyl-1H-imidazol-2-yl)ethyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide

• ChemBase ID: 418364
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: c1(n(ccn1)C)C(CNC(=O)C1Cc2c(CC1)cccc2)O
• Canonical SMILES: O=C(C1CCc2c(C1)cccc2)NCC(c1nccn1C)O
• InChI: InChI=1S/C17H21N3O2/c1-20-9-8-18-16(20)15(21)11-19-17(22)14-7-6-12-4-2-3-5-13(12)10-14/h2-5,8-9,14-15,21H,6-7,10-11H2,1H3,(H,19,22)
• InChIKey: IBQQIUWHJWBBJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-hydroxy-2-(1-methyl-1H-imidazol-2-yl)ethyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
• IUPAC Traditional name: N-[2-hydroxy-2-(1-methylimidazol-2-yl)ethyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
• Synonyms: N-[2-hydroxy-2-(1-methyl-1H-imidazol-2-yl)ethyl]-1,2,3,4-tetrahydro-2-naphthalenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.1911955
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1381724
• LogD (pH = 7.4): 1.4820582
• Log P: 1.4896779
• Molar Refractivity: 84.3277 cm^3
• Polarizability: 32.482178 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.55
• LOG S: -3.67
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4