4-({2-[3-(morpholin-4-yl)propoxy]phenyl}methyl)-1λ6-thiomorpholine-1,1-dione

• ChemBase ID: 706284
• Molecular Formular: C18H28N2O4S
• Molecular Mass: 368.49092
• Monoisotopic Mass: 368.17697839
• SMILES: S1(=O)(=O)CCN(Cc2c(OCCCN3CCOCC3)cccc2)CC1
• Canonical SMILES: O=S1(=O)CCN(CC1)Cc1ccccc1OCCCN1CCOCC1
• InChI: InChI=1S/C18H28N2O4S/c21-25(22)14-9-20(10-15-25)16-17-4-1-2-5-18(17)24-11-3-6-19-7-12-23-13-8-19/h1-2,4-5H,3,6-16H2
• InChIKey: QRDIJJSOBNKDFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({2-[3-(morpholin-4-yl)propoxy]phenyl}methyl)-1λ^6-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-({2-[3-(morpholin-4-yl)propoxy]phenyl}methyl)-1λ^6-thiomorpholine-1,1-dione
• Synonyms: 4-(3-{2-[(1,1-dioxidothiomorpholin-4-yl)methyl]phenoxy}propyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.2726936
• LogD (pH = 7.4): 0.11962126
• Log P: 0.27743194
• Molar Refractivity: 98.6247 cm^3
• Polarizability: 39.571045 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.21
• LOG S: -1.06
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 7