N-[3-(1H-imidazol-1-yl)propyl]-2-methyl-1,3-benzothiazole-5-carboxamide

• ChemBase ID: 836875
• Molecular Formular: C15H16N4OS
• Molecular Mass: 300.37874
• Monoisotopic Mass: 300.10448215
• SMILES: n1c(sc2c1cc(C(=O)NCCCn1cncc1)cc2)C
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)C(=O)NCCCn1cncc1
• InChI: InChI=1S/C15H16N4OS/c1-11-18-13-9-12(3-4-14(13)21-11)15(20)17-5-2-7-19-8-6-16-10-19/h3-4,6,8-10H,2,5,7H2,1H3,(H,17,20)
• InChIKey: RDJRKVJSSVVLML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-1-yl)propyl]-2-methyl-1,3-benzothiazole-5-carboxamide
• IUPAC Traditional name: N-[3-(imidazol-1-yl)propyl]-2-methyl-1,3-benzothiazole-5-carboxamide
• Synonyms: N-[3-(1H-imidazol-1-yl)propyl]-2-methyl-1,3-benzothiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.63512
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.74472356
• LogD (pH = 7.4): 1.2090719
• Log P: 1.2777395
• Molar Refractivity: 82.3504 cm^3
• Polarizability: 32.14674 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.15
• LOG S: -2.37
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5