4-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}morpholine-2-carboxylic acid

• ChemBase ID: 575152
• Molecular Formular: C12H13NO6S
• Molecular Mass: 299.29972
• Monoisotopic Mass: 299.04635814
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1CC(C(=O)O)OCC1
• Canonical SMILES: OC(=O)C1OCCN(C1)C(=O)c1scc2c1OCCO2
• InChI: InChI=1S/C12H13NO6S/c14-11(13-1-2-17-7(5-13)12(15)16)10-9-8(6-20-10)18-3-4-19-9/h6-7H,1-5H2,(H,15,16)
• InChIKey: OVPDAJMLKNCOCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}morpholine-2-carboxylic acid
• IUPAC Traditional name: 4-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}morpholine-2-carboxylic acid
• Synonyms: 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-2-morpholinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.436301
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.8841313
• LogD (pH = 7.4): -3.2247589
• Log P: 0.16869128
• Molar Refractivity: 67.6815 cm^3
• Polarizability: 26.123186 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.6
• LOG S: -1.9
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 2