N-[2-(pyrrolidine-1-sulfonyl)ethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide

• ChemBase ID: 834558
• Molecular Formular: C15H20N2O5S
• Molecular Mass: 340.3947
• Monoisotopic Mass: 340.10929275
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)C1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C15H20N2O5S/c18-15(14-11-21-12-5-1-2-6-13(12)22-14)16-7-10-23(19,20)17-8-3-4-9-17/h1-2,5-6,14H,3-4,7-11H2,(H,16,18)
• InChIKey: ASKRGJVYFWFBGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(pyrrolidine-1-sulfonyl)ethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• IUPAC Traditional name: N-[2-(pyrrolidine-1-sulfonyl)ethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• Synonyms: N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.809031
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.108384274
• LogD (pH = 7.4): -0.10838594
• Log P: -0.10838425
• Molar Refractivity: 83.1203 cm^3
• Polarizability: 33.41571 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.6
• LOG S: -2.19
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 4