N-[1-(diethylcarbamoyl)azepan-3-yl]-1,3-benzothiazole-6-carboxamide

• ChemBase ID: 554684
• Molecular Formular: C19H26N4O2S
• Molecular Mass: 374.50034
• Monoisotopic Mass: 374.17764709
• SMILES: C(=O)(N1CC(NC(=O)c2cc3scnc3cc2)CCCC1)N(CC)CC
• Canonical SMILES: CCN(C(=O)N1CCCCC(C1)NC(=O)c1ccc2c(c1)scn2)CC
• InChI: InChI=1S/C19H26N4O2S/c1-3-22(4-2)19(25)23-10-6-5-7-15(12-23)21-18(24)14-8-9-16-17(11-14)26-13-20-16/h8-9,11,13,15H,3-7,10,12H2,1-2H3,(H,21,24)
• InChIKey: ZRXMFYQVQWINNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(diethylcarbamoyl)azepan-3-yl]-1,3-benzothiazole-6-carboxamide
• IUPAC Traditional name: N-[1-(diethylcarbamoyl)azepan-3-yl]-1,3-benzothiazole-6-carboxamide
• Synonyms: N-{1-[(diethylamino)carbonyl]azepan-3-yl}-1,3-benzothiazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.738635
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1708076
• LogD (pH = 7.4): 2.1708817
• Log P: 2.1708827
• Molar Refractivity: 103.1736 cm^3
• Polarizability: 40.336163 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.62
• LOG S: -4.17
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4