N-[2-(azepan-1-yl)ethyl]-N-ethyl-1-methyl-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase ID: 503219
• Molecular Formular: C18H27N5O
• Molecular Mass: 329.43988
• Monoisotopic Mass: 329.22156051
• SMILES: n1nc2c(n1C)ccc(C(=O)N(CCN1CCCCCC1)CC)c2
• Canonical SMILES: CCN(C(=O)c1ccc2c(c1)nnn2C)CCN1CCCCCC1
• InChI: InChI=1S/C18H27N5O/c1-3-23(13-12-22-10-6-4-5-7-11-22)18(24)15-8-9-17-16(14-15)19-20-21(17)2/h8-9,14H,3-7,10-13H2,1-2H3
• InChIKey: UNWRYVSCLSILKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(azepan-1-yl)ethyl]-N-ethyl-1-methyl-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC Traditional name: N-[2-(azepan-1-yl)ethyl]-N-ethyl-1-methyl-1,2,3-benzotriazole-5-carboxamide
• Synonyms: N-(2-azepan-1-ylethyl)-N-ethyl-1-methyl-1H-1,2,3-benzotriazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Log P: 2.393338
• Molar Refractivity: 107.6566 cm^3
• Polarizability: 37.581367 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.6873834
• LogD (pH = 7.4): 0.99154687

供应商提供(Chembridge)

• Log P: 2.8
• LOG S: -4.0
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0