N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-2,5-dimethyl-1,3-thiazole-4-carboxamide

• ChemBase ID: 776146
• Molecular Formular: C18H22N4O2S
• Molecular Mass: 358.45788
• Monoisotopic Mass: 358.14634696
• SMILES: c1(nc(sc1C)C)C(=O)N(CCc1nc2c([nH]1)ccc(c2)OC)CC
• Canonical SMILES: CCN(C(=O)c1nc(sc1C)C)CCc1nc2c([nH]1)ccc(c2)OC
• InChI: InChI=1S/C18H22N4O2S/c1-5-22(18(23)17-11(2)25-12(3)19-17)9-8-16-20-14-7-6-13(24-4)10-15(14)21-16/h6-7,10H,5,8-9H2,1-4H3,(H,20,21)
• InChIKey: AHJUKZJVUQIZQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-2,5-dimethyl-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-2,5-dimethyl-1,3-thiazole-4-carboxamide
• Synonyms: N-ethyl-N-[2-(5-methoxy-1H-benzimidazol-2-yl)ethyl]-2,5-dimethyl-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.138741
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1480396
• LogD (pH = 7.4): 2.594021
• Log P: 2.604854
• Molar Refractivity: 98.0245 cm^3
• Polarizability: 38.264168 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.31
• LOG S: -3.78
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6