N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-1,3-benzodiazole-2-carboxamide

• ChemBase ID: 351858
• Molecular Formular: C14H14N4OS
• Molecular Mass: 286.35216
• Monoisotopic Mass: 286.08883209
• SMILES: c1(nc2c([nH]1)cccc2)C(=O)N(Cc1nc(cs1)C)C
• Canonical SMILES: Cc1csc(n1)CN(C(=O)c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C14H14N4OS/c1-9-8-20-12(15-9)7-18(2)14(19)13-16-10-5-3-4-6-11(10)17-13/h3-6,8H,7H2,1-2H3,(H,16,17)
• InChIKey: CWXNWNLVYNWDSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-1,3-benzodiazole-2-carboxamide
• IUPAC Traditional name: N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-1,3-benzodiazole-2-carboxamide
• Synonyms: N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-benzimidazole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.782364
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5223217
• LogD (pH = 7.4): 1.5073977
• Log P: 1.5228438
• Molar Refractivity: 77.057 cm^3
• Polarizability: 30.29939 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.46
• LOG S: -3.38
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3