N-(2-hydroxyethyl)-3-(1H-imidazol-2-yl)-N-[(2-methoxyphenyl)methyl]benzamide

• ChemBase ID: 674317
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: C(=O)(N(Cc1c(OC)cccc1)CCO)c1cc(c2ncc[nH]2)ccc1
• Canonical SMILES: OCCN(C(=O)c1cccc(c1)c1ncc[nH]1)Cc1ccccc1OC
• InChI: InChI=1S/C20H21N3O3/c1-26-18-8-3-2-5-17(18)14-23(11-12-24)20(25)16-7-4-6-15(13-16)19-21-9-10-22-19/h2-10,13,24H,11-12,14H2,1H3,(H,21,22)
• InChIKey: WJVSWNNPDADPSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-3-(1H-imidazol-2-yl)-N-[(2-methoxyphenyl)methyl]benzamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-3-(1H-imidazol-2-yl)-N-[(2-methoxyphenyl)methyl]benzamide
• Synonyms: N-(2-hydroxyethyl)-3-(1H-imidazol-2-yl)-N-(2-methoxybenzyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.6235895
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3899382
• LogD (pH = 7.4): 2.0257363
• Log P: 2.0542383
• Molar Refractivity: 110.3543 cm^3
• Polarizability: 38.48992 Å^3
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.57
• LOG S: -3.1
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 7