1-(2-ethoxyethyl)-N-[2-(5-methylthiophen-2-yl)ethyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 444176
• Molecular Formular: C19H23N3O3S
• Molecular Mass: 373.46922
• Monoisotopic Mass: 373.14601261
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCCc1sc(cc1)C)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)NCCc1ccc(s1)C
• InChI: InChI=1S/C19H23N3O3S/c1-3-25-11-10-22-17-7-5-14(12-16(17)21-19(22)24)18(23)20-9-8-15-6-4-13(2)26-15/h4-7,12H,3,8-11H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: BQGFZKXELGNLRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-ethoxyethyl)-N-[2-(5-methylthiophen-2-yl)ethyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 1-(2-ethoxyethyl)-N-[2-(5-methylthiophen-2-yl)ethyl]-2-oxo-3H-1,3-benzodiazole-5-carboxamide
• Synonyms: 1-(2-ethoxyethyl)-N-[2-(5-methyl-2-thienyl)ethyl]-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.738131
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1464338
• LogD (pH = 7.4): 3.1464322
• Log P: 3.146434
• Molar Refractivity: 104.3021 cm^3
• Polarizability: 38.374966 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.54
• LOG S: -4.51
• Polar Surface Area: 76.12 Å^2
• Rotatable Bonds: 8