N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide

• ChemBase ID: 699192
• Molecular Formular: C18H18N4O3
• Molecular Mass: 338.36052
• Monoisotopic Mass: 338.13789046
• SMILES: n1nc2c(n1CCCNC(=O)C1Oc3c(OC1)cccc3)cccc2
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C18H18N4O3/c23-18(17-12-24-15-8-3-4-9-16(15)25-17)19-10-5-11-22-14-7-2-1-6-13(14)20-21-22/h1-4,6-9,17H,5,10-12H2,(H,19,23)
• InChIKey: LVLZKSIJTOFIJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• IUPAC Traditional name: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• Synonyms: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.823597
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9064403
• LogD (pH = 7.4): 1.9064428
• Log P: 1.9064444
• Molar Refractivity: 101.7347 cm^3
• Polarizability: 36.24613 Å^3
• Polar Surface Area: 78.27 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: 1.73
• LOG S: -3.15
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 5