1-(4-acetyl-1,4-diazepan-1-yl)-2-(dimethyl-1,3-thiazol-5-yl)ethan-1-one

• ChemBase ID: 513242
• Molecular Formular: C14H21N3O2S
• Molecular Mass: 295.40044
• Monoisotopic Mass: 295.13544793
• SMILES: c1(CC(=O)N2CCN(C(=O)C)CCC2)sc(nc1C)C
• Canonical SMILES: Cc1sc(c(n1)C)CC(=O)N1CCCN(CC1)C(=O)C
• InChI: InChI=1S/C14H21N3O2S/c1-10-13(20-11(2)15-10)9-14(19)17-6-4-5-16(7-8-17)12(3)18/h4-9H2,1-3H3
• InChIKey: KIFIGYMKGQBIBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-acetyl-1,4-diazepan-1-yl)-2-(dimethyl-1,3-thiazol-5-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-acetyl-1,4-diazepan-1-yl)-2-(dimethyl-1,3-thiazol-5-yl)ethanone
• Synonyms: 1-acetyl-4-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5708358
• LogD (pH = 7.4): -0.5689793
• Log P: -0.5689556
• Molar Refractivity: 78.1926 cm^3
• Polarizability: 29.937195 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.95
• LOG S: -0.85
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 2