N-[(6-chloro-1H-1,3-benzodiazol-2-yl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

• ChemBase ID: 696962
• Molecular Formular: C14H13ClN4OS
• Molecular Mass: 320.79722
• Monoisotopic Mass: 320.04985974
• SMILES: n1c([nH]c2c1ccc(c2)Cl)CNC(=O)Cc1nc(sc1)C
• Canonical SMILES: O=C(Cc1csc(n1)C)NCc1nc2c([nH]1)cc(cc2)Cl
• InChI: InChI=1S/C14H13ClN4OS/c1-8-17-10(7-21-8)5-14(20)16-6-13-18-11-3-2-9(15)4-12(11)19-13/h2-4,7H,5-6H2,1H3,(H,16,20)(H,18,19)
• InChIKey: RQKINCZATKPNQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-chloro-1H-1,3-benzodiazol-2-yl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• IUPAC Traditional name: N-[(5-chloro-3H-1,3-benzodiazol-2-yl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• Synonyms: N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.087237
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7691525
• LogD (pH = 7.4): 1.881644
• Log P: 1.8833778
• Molar Refractivity: 81.0165 cm^3
• Polarizability: 32.391365 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.39
• LOG S: -2.73
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4