5-{[3-(3-chlorobenzoyl)piperidin-1-yl]sulfonyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 589992
• Molecular Formular: C19H17ClN2O5S
• Molecular Mass: 420.86668
• Monoisotopic Mass: 420.05467033
• SMILES: S(=O)(=O)(N1CC(C(=O)c2cc(Cl)ccc2)CCC1)c1cc2[nH]c(=O)oc2cc1
• Canonical SMILES: Clc1cccc(c1)C(=O)C1CCCN(C1)S(=O)(=O)c1ccc2c(c1)[nH]c(=O)o2
• InChI: InChI=1S/C19H17ClN2O5S/c20-14-5-1-3-12(9-14)18(23)13-4-2-8-22(11-13)28(25,26)15-6-7-17-16(10-15)21-19(24)27-17/h1,3,5-7,9-10,13H,2,4,8,11H2,(H,21,24)
• InChIKey: NVNPJNSQJBTHOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.309529
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9722474
• LogD (pH = 7.4): 2.9672616
• Log P: 2.9723113
• Molar Refractivity: 105.0653 cm^3
• Polarizability: 40.52477 Å^3
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.32
• LOG S: -4.25
• Polar Surface Area: 100.45 Å^2
• Rotatable Bonds: 3