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

• ChemBase ID: 840851
• Molecular Formular: C25H29N3O3
• Molecular Mass: 419.51606
• Monoisotopic Mass: 419.2208918
• SMILES: C(=O)(N(CC1NC(=O)CC1)C(C)C)c1cc2nc(oc2cc1)CCCc1ccccc1
• Canonical SMILES: O=C1CCC(N1)CN(C(=O)c1ccc2c(c1)nc(o2)CCCc1ccccc1)C(C)C
• InChI: InChI=1S/C25H29N3O3/c1-17(2)28(16-20-12-14-23(29)26-20)25(30)19-11-13-22-21(15-19)27-24(31-22)10-6-9-18-7-4-3-5-8-18/h3-5,7-8,11,13,15,17,20H,6,9-10,12,14,16H2,1-2H3,(H,26,29)
• InChIKey: XDMIEKKEBNGVHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-oxopyrrolidin-2-yl)methyl]-2-(3-phenylpropyl)-N-(propan-2-yl)-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: N-isopropyl-N-[(5-oxopyrrolidin-2-yl)methyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide
• Synonyms: N-isopropyl-N-[(5-oxo-2-pyrrolidinyl)methyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.814132
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5464141
• LogD (pH = 7.4): 3.5464153
• Log P: 3.5464156
• Molar Refractivity: 119.086 cm^3
• Polarizability: 46.83634 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: 3.32
• LOG S: -4.01
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 7