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

• ChemBase ID: 518179
• Molecular Formular: C18H18N2O5S
• Molecular Mass: 374.41092
• Monoisotopic Mass: 374.09364269
• SMILES: S(=O)(=O)(N1C(c2cc(OC)ccc2)CCC1)c1cc2[nH]c(=O)oc2cc1
• Canonical SMILES: COc1cccc(c1)C1CCCN1S(=O)(=O)c1ccc2c(c1)[nH]c(=O)o2
• InChI: InChI=1S/C18H18N2O5S/c1-24-13-5-2-4-12(10-13)16-6-3-9-20(16)26(22,23)14-7-8-17-15(11-14)19-18(21)25-17/h2,4-5,7-8,10-11,16H,3,6,9H2,1H3,(H,19,21)
• InChIKey: CCHXZCPNDTWTPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.309414
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.417312
• LogD (pH = 7.4): 2.412325
• Log P: 2.4173758
• Molar Refractivity: 96.5025 cm^3
• Polarizability: 37.382477 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.28
• LOG S: -3.88
• Polar Surface Area: 92.61 Å^2
• Rotatable Bonds: 3