N-[(4-methanesulfonylmorpholin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

• ChemBase ID: 517532
• Molecular Formular: C15H20N2O6S
• Molecular Mass: 356.3941
• Monoisotopic Mass: 356.10420737
• SMILES: S(=O)(=O)(N1CC(OCC1)CNC(=O)c1cc2c(OCCO2)cc1)C
• Canonical SMILES: O=C(c1ccc2c(c1)OCCO2)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C15H20N2O6S/c1-24(19,20)17-4-5-21-12(10-17)9-16-15(18)11-2-3-13-14(8-11)23-7-6-22-13/h2-3,8,12H,4-7,9-10H2,1H3,(H,16,18)
• InChIKey: CNZXNMLHAYXRIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• IUPAC Traditional name: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• Synonyms: N-{[4-(methylsulfonyl)morpholin-2-yl]methyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.66426
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.8574612
• LogD (pH = 7.4): -0.85746104
• Log P: -0.85746104
• Molar Refractivity: 85.6265 cm^3
• Polarizability: 33.952286 Å^3
• Polar Surface Area: 94.17 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: -0.24
• LOG S: -2.9
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 3