2-(2H-1,2,3-benzotriazol-2-yl)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase ID: 433739
• Molecular Formular: C18H21N5OS
• Molecular Mass: 355.45724
• Monoisotopic Mass: 355.14668132
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1CCN(Cc2sccc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1cccs1)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C18H21N5OS/c24-18(14-23-19-16-6-1-2-7-17(16)20-23)22-9-4-8-21(10-11-22)13-15-5-3-12-25-15/h1-3,5-7,12H,4,8-11,13-14H2
• InChIKey: NPDFYLCBMAMTSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,2,3-benzotriazol-2-yl)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(1,2,3-benzotriazol-2-yl)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
• Synonyms: 2-{2-oxo-2-[4-(2-thienylmethyl)-1,4-diazepan-1-yl]ethyl}-2H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.23168217
• LogD (pH = 7.4): 1.5202165
• Log P: 2.1494098
• Molar Refractivity: 109.7144 cm^3
• Polarizability: 38.74551 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.93
• LOG S: -4.29
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4