1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazole

• ChemBase ID: 824283
• Molecular Formular: C16H18N4O3
• Molecular Mass: 314.33912
• Monoisotopic Mass: 314.13789046
• SMILES: c1(nnn(c1)CC1Oc2c(OC1)cccc2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nnn(c1)CC1COc2c(O1)cccc2)N1CCCC1
• InChI: InChI=1S/C16H18N4O3/c21-16(19-7-3-4-8-19)13-10-20(18-17-13)9-12-11-22-14-5-1-2-6-15(14)23-12/h1-2,5-6,10,12H,3-4,7-9,11H2
• InChIKey: FQDRQSOIWMDQPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazole
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-(pyrrolidine-1-carbonyl)-1,2,3-triazole
• Synonyms: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4844906
• LogD (pH = 7.4): 1.4844908
• Log P: 1.4844908
• Molar Refractivity: 94.0758 cm^3
• Polarizability: 31.463764 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.8
• LOG S: -3.1
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 3