5-methyl-6-{[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]sulfonyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 862842
• Molecular Formular: C17H21N3O5S
• Molecular Mass: 379.43074
• Monoisotopic Mass: 379.12019179
• SMILES: S(=O)(=O)(c1cc2oc(=O)[nH]c2cc1C)N1CCC(N2C(=O)CCC2)CC1
• Canonical SMILES: O=C1CCCN1C1CCN(CC1)S(=O)(=O)c1cc2oc(=O)[nH]c2cc1C
• InChI: InChI=1S/C17H21N3O5S/c1-11-9-13-14(25-17(22)18-13)10-15(11)26(23,24)19-7-4-12(5-8-19)20-6-2-3-16(20)21/h9-10,12H,2-8H2,1H3,(H,18,22)
• InChIKey: NRZASGAQWQKFKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-6-{[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]sulfonyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 5-methyl-6-[4-(2-oxopyrrolidin-1-yl)piperidin-1-ylsulfonyl]-3H-1,3-benzoxazol-2-one
• Synonyms: 5-methyl-6-{[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]sulfonyl}-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.234699
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.37905818
• LogD (pH = 7.4): 0.37314233
• Log P: 0.37913433
• Molar Refractivity: 95.8743 cm^3
• Polarizability: 36.797607 Å^3
• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.48
• LOG S: -3.23
• Polar Surface Area: 103.69 Å^2
• Rotatable Bonds: 2