N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-5-methyl-2-(2-methylpropanamido)benzamide

• ChemBase ID: 317512
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: c1(c(NC(=O)C(C)C)ccc(c1)C)C(=O)NCc1n(cnc1)CCOC
• Canonical SMILES: COCCn1cncc1CNC(=O)c1cc(C)ccc1NC(=O)C(C)C
• InChI: InChI=1S/C19H26N4O3/c1-13(2)18(24)22-17-6-5-14(3)9-16(17)19(25)21-11-15-10-20-12-23(15)7-8-26-4/h5-6,9-10,12-13H,7-8,11H2,1-4H3,(H,21,25)(H,22,24)
• InChIKey: QXVKCVZYCQHFTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-5-methyl-2-(2-methylpropanamido)benzamide
• IUPAC Traditional name: N-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}-5-methyl-2-(2-methylpropanamido)benzamide
• Synonyms: 2-(isobutyrylamino)-N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-5-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.727481
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9229227
• LogD (pH = 7.4): 2.363468
• Log P: 2.3949208
• Molar Refractivity: 102.5238 cm^3
• Polarizability: 37.889942 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.41
• LOG S: -3.02
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 8