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

• ChemBase ID: 845340
• Molecular Formular: C23H24N4O2S
• Molecular Mass: 420.52726
• Monoisotopic Mass: 420.16199703
• SMILES: n1c2c(oc1CCCc1ccccc1)ccc(C(=O)NCCSc1n(ccn1)C)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)CCCc1ccccc1)NCCSc1nccn1C
• InChI: InChI=1S/C23H24N4O2S/c1-27-14-12-25-23(27)30-15-13-24-22(28)18-10-11-20-19(16-18)26-21(29-20)9-5-8-17-6-3-2-4-7-17/h2-4,6-7,10-12,14,16H,5,8-9,13,15H2,1H3,(H,24,28)
• InChIKey: OTPGXQIYCPMOKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4916725
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0227904
• LogD (pH = 7.4): 4.197546
• Log P: 4.2004323
• Molar Refractivity: 119.4387 cm^3
• Polarizability: 46.543957 Å^3
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.34
• LOG S: -7.42
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 9