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

• ChemBase ID: 356786
• Molecular Formular: C16H18N4O4S
• Molecular Mass: 362.40352
• Monoisotopic Mass: 362.10487608
• SMILES: S(=O)(=O)(N1CCC(c2n(ccn2)C)CC1)c1cc2[nH]c(=O)oc2cc1
• Canonical SMILES: Cn1ccnc1C1CCN(CC1)S(=O)(=O)c1ccc2c(c1)[nH]c(=O)o2
• InChI: InChI=1S/C16H18N4O4S/c1-19-9-6-17-15(19)11-4-7-20(8-5-11)25(22,23)12-2-3-14-13(10-12)18-16(21)24-14/h2-3,6,9-11H,4-5,7-8H2,1H3,(H,18,21)
• InChIKey: RAXLTHASOUZGJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.309995
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.18704
• LogD (pH = 7.4): 0.84530103
• Log P: 0.8829825
• Molar Refractivity: 92.3039 cm^3
• Polarizability: 35.326057 Å^3
• Polar Surface Area: 93.53 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: 0.61
• LOG S: -2.36
• Polar Surface Area: 101.2 Å^2
• Rotatable Bonds: 2