N,2-dimethyl-N-(quinolin-5-ylmethyl)-1,3-benzothiazole-5-carboxamide

• ChemBase ID: 446958
• Molecular Formular: C20H17N3OS
• Molecular Mass: 347.43348
• Monoisotopic Mass: 347.10923318
• SMILES: n1c(sc2c1cc(C(=O)N(Cc1c3c(nccc3)ccc1)C)cc2)C
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)C(=O)N(Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C20H17N3OS/c1-13-22-18-11-14(8-9-19(18)25-13)20(24)23(2)12-15-5-3-7-17-16(15)6-4-10-21-17/h3-11H,12H2,1-2H3
• InChIKey: QBLLBHVTKYUKDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,2-dimethyl-N-(quinolin-5-ylmethyl)-1,3-benzothiazole-5-carboxamide
• IUPAC Traditional name: N,2-dimethyl-N-(quinolin-5-ylmethyl)-1,3-benzothiazole-5-carboxamide
• Synonyms: N,2-dimethyl-N-(5-quinolinylmethyl)-1,3-benzothiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3984008
• LogD (pH = 7.4): 3.4164217
• Log P: 3.4166567
• Molar Refractivity: 98.9751 cm^3
• Polarizability: 40.139175 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.26
• LOG S: -4.77
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 3