N-[3-(furan-2-yl)propyl]-2-methyl-1,3-benzothiazole-6-carboxamide

• ChemBase ID: 825355
• Molecular Formular: C16H16N2O2S
• Molecular Mass: 300.37544
• Monoisotopic Mass: 300.09324876
• SMILES: n1c(sc2c1ccc(C(=O)NCCCc1occc1)c2)C
• Canonical SMILES: Cc1nc2c(s1)cc(cc2)C(=O)NCCCc1ccco1
• InChI: InChI=1S/C16H16N2O2S/c1-11-18-14-7-6-12(10-15(14)21-11)16(19)17-8-2-4-13-5-3-9-20-13/h3,5-7,9-10H,2,4,8H2,1H3,(H,17,19)
• InChIKey: CXRXKEYLIUIGER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(furan-2-yl)propyl]-2-methyl-1,3-benzothiazole-6-carboxamide
• IUPAC Traditional name: N-[3-(furan-2-yl)propyl]-2-methyl-1,3-benzothiazole-6-carboxamide
• Synonyms: N-[3-(2-furyl)propyl]-2-methyl-1,3-benzothiazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.677624
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6723318
• LogD (pH = 7.4): 2.6728878
• Log P: 2.672895
• Molar Refractivity: 82.058 cm^3
• Polarizability: 32.19708 Å^3
• Polar Surface Area: 55.13 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: 2.83
• LOG S: -3.81
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 5