1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-[2-(furan-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 380853
• Molecular Formular: C18H18N4O4
• Molecular Mass: 354.35992
• Monoisotopic Mass: 354.13280508
• SMILES: c1(nnn(c1)CC1Oc2c(OC1)cccc2)C(=O)NCCc1occc1
• Canonical SMILES: O=C(c1nnn(c1)CC1COc2c(O1)cccc2)NCCc1ccco1
• InChI: InChI=1S/C18H18N4O4/c23-18(19-8-7-13-4-3-9-24-13)15-11-22(21-20-15)10-14-12-25-16-5-1-2-6-17(16)26-14/h1-6,9,11,14H,7-8,10,12H2,(H,19,23)
• InChIKey: BEIVRHROMCNZKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-[2-(furan-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-[2-(furan-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-[2-(2-furyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.722356
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6996963
• LogD (pH = 7.4): 1.6996784
• Log P: 1.6996967
• Molar Refractivity: 103.507 cm^3
• Polarizability: 34.98671 Å^3
• Polar Surface Area: 91.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.76
• LOG S: -4.62
• Polar Surface Area: 91.41 Å^2
• Rotatable Bonds: 6