4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3S,4R)-4-ethoxyoxolan-3-yl]-1H-1,2,3-triazole

• ChemBase ID: 524296
• Molecular Formular: C16H19N3O4
• Molecular Mass: 317.33976
• Monoisotopic Mass: 317.1375561
• SMILES: n1(nnc(c1)c1cc2c(OCCO2)cc1)[C@@H]1[C@H](COC1)OCC
• Canonical SMILES: CCO[C@H]1COC[C@@H]1n1nnc(c1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C16H19N3O4/c1-2-21-16-10-20-9-13(16)19-8-12(17-18-19)11-3-4-14-15(7-11)23-6-5-22-14/h3-4,7-8,13,16H,2,5-6,9-10H2,1H3/t13-,16-/m0/s1
• InChIKey: YXKXWEOHTBJUQK-BBRMVZONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3S,4R)-4-ethoxyoxolan-3-yl]-1H-1,2,3-triazole
• IUPAC Traditional name: 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3S,4R)-4-ethoxyoxolan-3-yl]-1,2,3-triazole
• Synonyms: 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.7773035
• LogD (pH = 7.4): 1.7773044
• Log P: 1.7773044
• Molar Refractivity: 93.247 cm^3
• Polarizability: 33.15886 Å^3
• Polar Surface Area: 67.63 Å^2
• Rotatable Bonds: 4

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.75
• LOG S: -2.15
• Polar Surface Area: 67.63 Å^2
• Rotatable Bonds: 4