2-(3-phenylpropyl)-N-[1-(pyrazin-2-yl)propan-2-yl]-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 494412
• Molecular Formular: C24H24N4O2
• Molecular Mass: 400.47296
• Monoisotopic Mass: 400.18992603
• SMILES: n1c2c(oc1CCCc1ccccc1)ccc(C(=O)NC(Cc1nccnc1)C)c2
• Canonical SMILES: CC(NC(=O)c1ccc2c(c1)nc(o2)CCCc1ccccc1)Cc1cnccn1
• InChI: InChI=1S/C24H24N4O2/c1-17(14-20-16-25-12-13-26-20)27-24(29)19-10-11-22-21(15-19)28-23(30-22)9-5-8-18-6-3-2-4-7-18/h2-4,6-7,10-13,15-17H,5,8-9,14H2,1H3,(H,27,29)
• InChIKey: QEVSDYODELHBJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-phenylpropyl)-N-[1-(pyrazin-2-yl)propan-2-yl]-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: 2-(3-phenylpropyl)-N-[1-(pyrazin-2-yl)propan-2-yl]-1,3-benzoxazole-5-carboxamide
• Synonyms: N-[1-methyl-2-(2-pyrazinyl)ethyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.59529
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2649057
• LogD (pH = 7.4): 3.2649114
• Log P: 3.2649117
• Molar Refractivity: 113.9576 cm^3
• Polarizability: 44.95448 Å^3
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.39
• LOG S: -5.92
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 8