5-{3-[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-3-oxopropyl}-5-ethylpyrrolidin-2-one

• ChemBase ID: 826454
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: c1(nc2c(o1)cccc2)N1CCN(C(=O)CCC2(NC(=O)CC2)CC)CCC1
• Canonical SMILES: CCC1(CCC(=O)N1)CCC(=O)N1CCCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C21H28N4O3/c1-2-21(10-8-18(26)23-21)11-9-19(27)24-12-5-13-25(15-14-24)20-22-16-6-3-4-7-17(16)28-20/h3-4,6-7H,2,5,8-15H2,1H3,(H,23,26)
• InChIKey: SUJHBXSQASJTMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-3-oxopropyl}-5-ethylpyrrolidin-2-one
• IUPAC Traditional name: 5-{3-[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-3-oxopropyl}-5-ethylpyrrolidin-2-one
• Synonyms: 5-{3-[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-3-oxopropyl}-5-ethyl-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.015658
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7563888
• LogD (pH = 7.4): 1.7563926
• Log P: 1.7563927
• Molar Refractivity: 105.7973 cm^3
• Polarizability: 41.703068 Å^3
• Polar Surface Area: 78.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.33
• LOG S: -2.79
• Polar Surface Area: 78.68 Å^2
• Rotatable Bonds: 4