3-methyl-6-{[3-(pyridin-2-yl)azetidin-1-yl]sulfonyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 346948
• Molecular Formular: C16H15N3O4S
• Molecular Mass: 345.373
• Monoisotopic Mass: 345.07832698
• SMILES: S(=O)(=O)(N1CC(C1)c1ncccc1)c1cc2oc(=O)n(c2cc1)C
• Canonical SMILES: Cn1c(=O)oc2c1ccc(c2)S(=O)(=O)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C16H15N3O4S/c1-18-14-6-5-12(8-15(14)23-16(18)20)24(21,22)19-9-11(10-19)13-4-2-3-7-17-13/h2-8,11H,9-10H2,1H3
• InChIKey: IYWCUEUOFNHMOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-6-{[3-(pyridin-2-yl)azetidin-1-yl]sulfonyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-methyl-6-[3-(pyridin-2-yl)azetidin-1-ylsulfonyl]-1,3-benzoxazol-2-one
• Synonyms: 3-methyl-6-{[3-(2-pyridinyl)-1-azetidinyl]sulfonyl}-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.82230943
• LogD (pH = 7.4): 0.85472256
• Log P: 0.8551531
• Molar Refractivity: 86.0522 cm^3
• Polarizability: 33.978302 Å^3
• Polar Surface Area: 79.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.88
• LOG S: -1.17
• Polar Surface Area: 85.41 Å^2
• Rotatable Bonds: 2