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

• ChemBase ID: 488951
• Molecular Formular: C19H21N5O3S
• Molecular Mass: 399.46674
• Monoisotopic Mass: 399.13651056
• SMILES: c1(nnn(c1)CC1Oc2c(OC1)cccc2)C(=O)NCCc1nc(c(s1)C)C
• Canonical SMILES: O=C(c1nnn(c1)CC1COc2c(O1)cccc2)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C19H21N5O3S/c1-12-13(2)28-18(21-12)7-8-20-19(25)15-10-24(23-22-15)9-14-11-26-16-5-3-4-6-17(16)27-14/h3-6,10,14H,7-9,11H2,1-2H3,(H,20,25)
• InChIKey: QTDBJHIUSFTWGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.722198
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3245234
• LogD (pH = 7.4): 2.3256602
• Log P: 2.3256934
• Molar Refractivity: 115.1333 cm^3
• Polarizability: 39.429897 Å^3
• Polar Surface Area: 91.16 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: 1.88
• LOG S: -5.88
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 6