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

• ChemBase ID: 630728
• Molecular Formular: C18H21N5O3
• Molecular Mass: 355.39104
• Monoisotopic Mass: 355.16443956
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N(Cc1nccnc1)C)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)N(Cc1cnccn1)C
• InChI: InChI=1S/C18H21N5O3/c1-3-26-9-8-23-16-5-4-13(10-15(16)21-18(23)25)17(24)22(2)12-14-11-19-6-7-20-14/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,21,25)
• InChIKey: RDFMSVCQFKKSHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.744517
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.16883083
• LogD (pH = 7.4): 0.16883187
• Log P: 0.16883378
• Molar Refractivity: 97.5512 cm^3
• Polarizability: 36.17598 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.76
• LOG S: -2.79
• Polar Surface Area: 93.11 Å^2
• Rotatable Bonds: 7