1-(2-aminoethyl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 362594
• Molecular Formular: C16H21N5O3
• Molecular Mass: 331.36964
• Monoisotopic Mass: 331.16443956
• SMILES: c1(nnn(c1)CCN)C(=O)NC(c1cc2c(OCCCO2)cc1)C
• Canonical SMILES: NCCn1nnc(c1)C(=O)NC(c1ccc2c(c1)OCCCO2)C
• InChI: InChI=1S/C16H21N5O3/c1-11(18-16(22)13-10-21(6-5-17)20-19-13)12-3-4-14-15(9-12)24-8-2-7-23-14/h3-4,9-11H,2,5-8,17H2,1H3,(H,18,22)
• InChIKey: KATUWNWKEUFGNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2-aminoethyl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-aminoethyl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.827354
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.6024148
• LogD (pH = 7.4): -1.7743849
• Log P: 0.39755332
• Molar Refractivity: 99.7255 cm^3
• Polarizability: 33.704132 Å^3
• Polar Surface Area: 104.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.17
• LOG S: -3.07
• Polar Surface Area: 104.29 Å^2
• Rotatable Bonds: 5