N-(1,3-benzothiazol-2-ylmethyl)-N'-(2-fluoro-5-methylphenyl)butanediamide

• ChemBase ID: 749987
• Molecular Formular: C19H18FN3O2S
• Molecular Mass: 371.4285232
• Monoisotopic Mass: 371.11037605
• SMILES: n1c(sc2c1cccc2)CNC(=O)CCC(=O)Nc1c(ccc(c1)C)F
• Canonical SMILES: O=C(NCc1nc2c(s1)cccc2)CCC(=O)Nc1cc(C)ccc1F
• InChI: InChI=1S/C19H18FN3O2S/c1-12-6-7-13(20)15(10-12)22-18(25)9-8-17(24)21-11-19-23-14-4-2-3-5-16(14)26-19/h2-7,10H,8-9,11H2,1H3,(H,21,24)(H,22,25)
• InChIKey: RABDNXVIWOAXID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-benzothiazol-2-ylmethyl)-N'-(2-fluoro-5-methylphenyl)butanediamide
• IUPAC Traditional name: N-(1,3-benzothiazol-2-ylmethyl)-N'-(2-fluoro-5-methylphenyl)succinamide
• Synonyms: N-(1,3-benzothiazol-2-ylmethyl)-N'-(2-fluoro-5-methylphenyl)succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.9190445
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0464897
• LogD (pH = 7.4): 3.046528
• Log P: 3.0465412
• Molar Refractivity: 98.8011 cm^3
• Polarizability: 38.26366 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.63
• LOG S: -4.16
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 6