N-[3-(1,3-benzoxazol-2-yl)propyl]-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide

• ChemBase ID: 743595
• Molecular Formular: C17H16N2O4S
• Molecular Mass: 344.38494
• Monoisotopic Mass: 344.083078
• SMILES: c1(c2c(cs1)OCCO2)C(=O)NCCCc1nc2c(o1)cccc2
• Canonical SMILES: O=C(c1scc2c1OCCO2)NCCCc1nc2c(o1)cccc2
• InChI: InChI=1S/C17H16N2O4S/c20-17(16-15-13(10-24-16)21-8-9-22-15)18-7-3-6-14-19-11-4-1-2-5-12(11)23-14/h1-2,4-5,10H,3,6-9H2,(H,18,20)
• InChIKey: JXLJWDFCYAWYLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1,3-benzoxazol-2-yl)propyl]-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• IUPAC Traditional name: N-[3-(1,3-benzoxazol-2-yl)propyl]-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• Synonyms: N-[3-(1,3-benzoxazol-2-yl)propyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.48345
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1435084
• LogD (pH = 7.4): 2.143509
• Log P: 2.1435091
• Molar Refractivity: 87.9395 cm^3
• Polarizability: 34.776127 Å^3
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.12
• LOG S: -3.52
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 5