N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-1-methylazepane-2-carboxamide

• ChemBase ID: 857210
• Molecular Formular: C17H25N5O
• Molecular Mass: 315.4133
• Monoisotopic Mass: 315.20591045
• SMILES: n1nc2c(n1CCCNC(=O)C1N(C)CCCCC1)cccc2
• Canonical SMILES: CN1CCCCCC1C(=O)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C17H25N5O/c1-21-12-6-2-3-10-16(21)17(23)18-11-7-13-22-15-9-5-4-8-14(15)19-20-22/h4-5,8-9,16H,2-3,6-7,10-13H2,1H3,(H,18,23)
• InChIKey: SXGHOOOVDDHJFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-1-methylazepane-2-carboxamide
• IUPAC Traditional name: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-1-methylazepane-2-carboxamide
• Synonyms: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-1-methyl-2-azepanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.611833
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.82358706
• LogD (pH = 7.4): 0.94745964
• Log P: 1.9051703
• Molar Refractivity: 101.4504 cm^3
• Polarizability: 36.036285 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.68
• LOG S: -2.94
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5