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

• ChemBase ID: 736084
• Molecular Formular: C23H25N3O3
• Molecular Mass: 391.4629
• Monoisotopic Mass: 391.18959168
• SMILES: n1c2c(oc1CCCc1ccccc1)ccc(C(=O)NCCN1C(=O)CCC1)c2
• Canonical SMILES: O=C1CCCN1CCNC(=O)c1ccc2c(c1)nc(o2)CCCc1ccccc1
• InChI: InChI=1S/C23H25N3O3/c27-22-10-5-14-26(22)15-13-24-23(28)18-11-12-20-19(16-18)25-21(29-20)9-4-8-17-6-2-1-3-7-17/h1-3,6-7,11-12,16H,4-5,8-10,13-15H2,(H,24,28)
• InChIKey: SGXOLBWGSMSACR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-oxopyrrolidin-1-yl)ethyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: N-[2-(2-oxopyrrolidin-1-yl)ethyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide
• Synonyms: N-[2-(2-oxo-1-pyrrolidinyl)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): 2.713264
• LogD (pH = 7.4): 2.7132654
• Log P: 2.7132654
• Molar Refractivity: 110.2484 cm^3
• Polarizability: 43.15172 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: 3.42
• LOG S: -4.87
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 8