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

• ChemBase ID: 516620
• Molecular Formular: C17H25N3O4S
• Molecular Mass: 367.4631
• Monoisotopic Mass: 367.1565773
• SMILES: S(=O)(=O)(N1C(CCN(C)C)CCCC1)c1cc2n(c(=O)oc2cc1)C
• Canonical SMILES: CN(CCC1CCCCN1S(=O)(=O)c1ccc2c(c1)n(C)c(=O)o2)C
• InChI: InChI=1S/C17H25N3O4S/c1-18(2)11-9-13-6-4-5-10-20(13)25(22,23)14-7-8-16-15(12-14)19(3)17(21)24-16/h7-8,12-13H,4-6,9-11H2,1-3H3
• InChIKey: XPEYDEKAPOCIPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.0729656
• LogD (pH = 7.4): -0.6183555
• Log P: 1.237813
• Molar Refractivity: 96.0281 cm^3
• Polarizability: 37.83282 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.94
• LOG S: -2.53
• Polar Surface Area: 75.76 Å^2
• Rotatable Bonds: 4