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

• ChemBase ID: 421486
• Molecular Formular: C23H20N2O5S
• Molecular Mass: 436.4803
• Monoisotopic Mass: 436.10929275
• SMILES: S(=O)(=O)(N1CC(C(=O)c2cc3c(cc2)cccc3)CCC1)c1cc2[nH]c(=O)oc2cc1
• Canonical SMILES: O=c1[nH]c2c(o1)ccc(c2)S(=O)(=O)N1CCCC(C1)C(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C23H20N2O5S/c26-22(17-8-7-15-4-1-2-5-16(15)12-17)18-6-3-11-25(14-18)31(28,29)19-9-10-21-20(13-19)24-23(27)30-21/h1-2,4-5,7-10,12-13,18H,3,6,11,14H2,(H,24,27)
• InChIKey: GBJUHJUESGUAJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(naphthalene-2-carbonyl)piperidin-1-yl]sulfonyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 5-[3-(naphthalene-2-carbonyl)piperidin-1-ylsulfonyl]-3H-1,3-benzoxazol-2-one
• Synonyms: 5-{[3-(2-naphthoyl)-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): 3.3576794
• LogD (pH = 7.4): 3.3526938
• Log P: 3.3577435
• Molar Refractivity: 116.7107 cm^3
• Polarizability: 46.049736 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: 3.71
• LOG S: -4.67
• Polar Surface Area: 100.45 Å^2
• Rotatable Bonds: 3