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

• ChemBase ID: 773002
• Molecular Formular: C18H22N4O4
• Molecular Mass: 358.39168
• Monoisotopic Mass: 358.1641052
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N(Cc1noc(c1)C)C)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)N(Cc1noc(c1)C)C
• InChI: InChI=1S/C18H22N4O4/c1-4-25-8-7-22-16-6-5-13(10-15(16)19-18(22)24)17(23)21(3)11-14-9-12(2)26-20-14/h5-6,9-10H,4,7-8,11H2,1-3H3,(H,19,24)
• InChIKey: DWBJUEZYYIEARM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.744517
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1682839
• LogD (pH = 7.4): 1.1682835
• Log P: 1.1682854
• Molar Refractivity: 98.4567 cm^3
• Polarizability: 35.74943 Å^3
• Polar Surface Area: 87.91 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: 0.06
• LOG S: -2.21
• Polar Surface Area: 93.36 Å^2
• Rotatable Bonds: 7