N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 768206
• Molecular Formular: C22H22N4O2S
• Molecular Mass: 406.50068
• Monoisotopic Mass: 406.14634696
• SMILES: n1c(oc2c1cc(C(=O)NCCSc1n(ccn1)C)cc2)CCc1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)CCc1ccccc1)NCCSc1nccn1C
• InChI: InChI=1S/C22H22N4O2S/c1-26-13-11-24-22(26)29-14-12-23-21(27)17-8-9-19-18(15-17)25-20(28-19)10-7-16-5-3-2-4-6-16/h2-6,8-9,11,13,15H,7,10,12,14H2,1H3,(H,23,27)
• InChIKey: UVWDZNUCZQWBMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide
• Synonyms: N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 14.491613
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5782218
• LogD (pH = 7.4): 3.7529771
• Log P: 3.7558637
• Molar Refractivity: 114.8377 cm^3
• Polarizability: 44.7003 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 1
• Log P: 3.81
• LOG S: -7.0