1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1H-1,2,3-triazole

• ChemBase ID: 626967
• Molecular Formular: C19H18N4O3S
• Molecular Mass: 382.43622
• Monoisotopic Mass: 382.10996146
• SMILES: c1(nnn(c1)CC1Oc2c(OC1)cccc2)C(=O)N1Cc2c(scc2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)ccs2)c1nnn(c1)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C19H18N4O3S/c24-19(22-7-5-18-13(9-22)6-8-27-18)15-11-23(21-20-15)10-14-12-25-16-3-1-2-4-17(16)26-14/h1-4,6,8,11,14H,5,7,9-10,12H2
• InChIKey: FKEVRUBUACXOPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1H-1,2,3-triazole
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-{4H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1,2,3-triazole
• Synonyms: 5-{[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7559361
• LogD (pH = 7.4): 2.7559361
• Log P: 2.7559361
• Molar Refractivity: 111.4573 cm^3
• Polarizability: 37.87651 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: 2.28
• LOG S: -4.45
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 3