1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-[3-(dimethylamino)propyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 857772
• Molecular Formular: C18H25N5O3
• Molecular Mass: 359.4228
• Monoisotopic Mass: 359.19573969
• SMILES: c1(nnn(c1)CC1Oc2c(OC1)cccc2)C(=O)N(CCCN(C)C)C
• Canonical SMILES: CN(CCCN(C(=O)c1nnn(c1)CC1COc2c(O1)cccc2)C)C
• InChI: InChI=1S/C18H25N5O3/c1-21(2)9-6-10-22(3)18(24)15-12-23(20-19-15)11-14-13-25-16-7-4-5-8-17(16)26-14/h4-5,7-8,12,14H,6,9-11,13H2,1-3H3
• InChIKey: AYIAXSHNJJRXKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-[3-(dimethylamino)propyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-[3-(dimethylamino)propyl]-N-methyl-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-[3-(dimethylamino)propyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.1664252
• LogD (pH = 7.4): -0.7349837
• Log P: 1.1572975
• Molar Refractivity: 109.4193 cm^3
• Polarizability: 37.37585 Å^3
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.22
• LOG S: -2.94
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 7