2-(2H-1,2,3-benzotriazol-2-yl)-1-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}ethan-1-one

• ChemBase ID: 826483
• Molecular Formular: C17H25N5O2
• Molecular Mass: 331.4127
• Monoisotopic Mass: 331.20082507
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1CCC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)Cn1nc2c(n1)cccc2)C
• InChI: InChI=1S/C17H25N5O2/c1-20(2)13-17(24)8-5-10-21(11-9-17)16(23)12-22-18-14-6-3-4-7-15(14)19-22/h3-4,6-7,24H,5,8-13H2,1-2H3
• InChIKey: KDEGOLRNIACWTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,2,3-benzotriazol-2-yl)-1-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(1,2,3-benzotriazol-2-yl)-1-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}ethanone
• Synonyms: 1-(2H-1,2,3-benzotriazol-2-ylacetyl)-4-[(dimethylamino)methyl]-4-azepanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.369517
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.892767
• LogD (pH = 7.4): -1.384011
• Log P: 0.3828115
• Molar Refractivity: 103.574 cm^3
• Polarizability: 36.646595 Å^3
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.23
• LOG S: -2.67
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 4