1-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2-(1H-imidazol-1-yl)ethan-1-one

• ChemBase ID: 572905
• Molecular Formular: C17H19N5OS
• Molecular Mass: 341.43066
• Monoisotopic Mass: 341.13103125
• SMILES: c1(nc2c(s1)cccc2)N1CCN(C(=O)Cn2cncc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)c1nc2c(s1)cccc2)Cn1cncc1
• InChI: InChI=1S/C17H19N5OS/c23-16(12-20-9-6-18-13-20)21-7-3-8-22(11-10-21)17-19-14-4-1-2-5-15(14)24-17/h1-2,4-6,9,13H,3,7-8,10-12H2
• InChIKey: UOYOXJLWIOGJEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2-(1H-imidazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2-(imidazol-1-yl)ethanone
• Synonyms: 2-[4-(1H-imidazol-1-ylacetyl)-1,4-diazepan-1-yl]-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2952502
• LogD (pH = 7.4): 1.7601376
• Log P: 1.8195201
• Molar Refractivity: 93.5677 cm^3
• Polarizability: 36.52817 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.35
• LOG S: -2.84
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 3