N-(5-oxo-1-propylpyrrolidin-3-yl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide

• ChemBase ID: 499522
• Molecular Formular: C16H20N2O4
• Molecular Mass: 304.341
• Monoisotopic Mass: 304.14230713
• SMILES: C1(=O)N(CC(C1)NC(=O)C1Oc2c(OC1)cccc2)CCC
• Canonical SMILES: CCCN1CC(CC1=O)NC(=O)C1COc2c(O1)cccc2
• InChI: InChI=1S/C16H20N2O4/c1-2-7-18-9-11(8-15(18)19)17-16(20)14-10-21-12-5-3-4-6-13(12)22-14/h3-6,11,14H,2,7-10H2,1H3,(H,17,20)
• InChIKey: UVWMZPAZONTGRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-oxo-1-propylpyrrolidin-3-yl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• IUPAC Traditional name: N-(5-oxo-1-propylpyrrolidin-3-yl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• Synonyms: N-(5-oxo-1-propyl-3-pyrrolidinyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.684915
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.71602935
• LogD (pH = 7.4): 0.71602726
• Log P: 0.7160294
• Molar Refractivity: 78.9376 cm^3
• Polarizability: 31.099163 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.7
• LOG S: -1.63
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 2