N-[2-(2-oxopiperidin-1-yl)ethyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 474520
• Molecular Formular: C24H27N3O3
• Molecular Mass: 405.48948
• Monoisotopic Mass: 405.20524174
• SMILES: n1c2c(oc1CCCc1ccccc1)ccc(C(=O)NCCN1C(=O)CCCC1)c2
• Canonical SMILES: O=C1CCCCN1CCNC(=O)c1ccc2c(c1)nc(o2)CCCc1ccccc1
• InChI: InChI=1S/C24H27N3O3/c28-23-11-4-5-15-27(23)16-14-25-24(29)19-12-13-21-20(17-19)26-22(30-21)10-6-9-18-7-2-1-3-8-18/h1-3,7-8,12-13,17H,4-6,9-11,14-16H2,(H,25,29)
• InChIKey: LEMDCMVGUBPTJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-oxopiperidin-1-yl)ethyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: N-[2-(2-oxopiperidin-1-yl)ethyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide
• Synonyms: N-[2-(2-oxo-1-piperidinyl)ethyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.485349
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1578326
• LogD (pH = 7.4): 3.157834
• Log P: 3.157834
• Molar Refractivity: 114.8494 cm^3
• Polarizability: 44.99394 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.98
• LOG S: -5.35
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 8