1-(2-ethoxyethyl)-N-methyl-2-oxo-N-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 657033
• Molecular Formular: C17H20N4O3S
• Molecular Mass: 360.4307
• Monoisotopic Mass: 360.12561152
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N(Cc1nccs1)C)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)N(Cc1nccs1)C
• InChI: InChI=1S/C17H20N4O3S/c1-3-24-8-7-21-14-5-4-12(10-13(14)19-17(21)23)16(22)20(2)11-15-18-6-9-25-15/h4-6,9-10H,3,7-8,11H2,1-2H3,(H,19,23)
• InChIKey: NZPRIWVYLWMMMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-ethoxyethyl)-N-methyl-2-oxo-N-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 1-(2-ethoxyethyl)-N-methyl-2-oxo-N-(1,3-thiazol-2-ylmethyl)-3H-1,3-benzodiazole-5-carboxamide
• Synonyms: 1-(2-ethoxyethyl)-N-methyl-2-oxo-N-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.744505
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2544723
• LogD (pH = 7.4): 1.2546617
• Log P: 1.254666
• Molar Refractivity: 96.9226 cm^3
• Polarizability: 35.778233 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.99
• LOG S: -2.42
• Polar Surface Area: 80.22 Å^2
• Rotatable Bonds: 7