N-[3-(1,3-benzothiazol-2-yl)propyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

• ChemBase ID: 834016
• Molecular Formular: C16H17N3OS2
• Molecular Mass: 331.45568
• Monoisotopic Mass: 331.08130418
• SMILES: n1c(sc2c1cccc2)CCCNC(=O)Cc1nc(sc1)C
• Canonical SMILES: O=C(Cc1csc(n1)C)NCCCc1nc2c(s1)cccc2
• InChI: InChI=1S/C16H17N3OS2/c1-11-18-12(10-21-11)9-15(20)17-8-4-7-16-19-13-5-2-3-6-14(13)22-16/h2-3,5-6,10H,4,7-9H2,1H3,(H,17,20)
• InChIKey: PNWYMMVOFRESDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1,3-benzothiazol-2-yl)propyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• IUPAC Traditional name: N-[3-(1,3-benzothiazol-2-yl)propyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• Synonyms: N-[3-(1,3-benzothiazol-2-yl)propyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.066854
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6575115
• LogD (pH = 7.4): 2.6589563
• Log P: 2.658975
• Molar Refractivity: 87.8263 cm^3
• Polarizability: 35.1654 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.14
• LOG S: -3.44
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 6