2-[4-(4-methyl-1,3-oxazole-5-carbonyl)-1,4-diazepan-1-yl]-1,3-benzothiazole

• ChemBase ID: 557063
• Molecular Formular: C17H18N4O2S
• Molecular Mass: 342.41542
• Monoisotopic Mass: 342.11504684
• SMILES: c1(nc2c(s1)cccc2)N1CCN(C(=O)c2c(nco2)C)CCC1
• Canonical SMILES: Cc1ncoc1C(=O)N1CCCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C17H18N4O2S/c1-12-15(23-11-18-12)16(22)20-7-4-8-21(10-9-20)17-19-13-5-2-3-6-14(13)24-17/h2-3,5-6,11H,4,7-10H2,1H3
• InChIKey: SKDFWGLRLURTIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-methyl-1,3-oxazole-5-carbonyl)-1,4-diazepan-1-yl]-1,3-benzothiazole
• IUPAC Traditional name: 2-[4-(4-methyl-1,3-oxazole-5-carbonyl)-1,4-diazepan-1-yl]-1,3-benzothiazole
• Synonyms: 2-{4-[(4-methyl-1,3-oxazol-5-yl)carbonyl]-1,4-diazepan-1-yl}-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 92.0662 cm^3
• Polarizability: 35.42671 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8867165
• LogD (pH = 7.4): 1.8871706
• Log P: 1.8871764

供应商提供(Chembridge)

• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 0
• Log P: 1.61
• LOG S: -3.74