1-(2-ethoxyethyl)-N-methyl-N-(1-methylpiperidin-4-yl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 391759
• Molecular Formular: C19H28N4O3
• Molecular Mass: 360.45062
• Monoisotopic Mass: 360.21614078
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N(C1CCN(CC1)C)C)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)N(C1CCN(CC1)C)C
• InChI: InChI=1S/C19H28N4O3/c1-4-26-12-11-23-17-6-5-14(13-16(17)20-19(23)25)18(24)22(3)15-7-9-21(2)10-8-15/h5-6,13,15H,4,7-12H2,1-3H3,(H,20,25)
• InChIKey: LALYFMIWQBXJDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-ethoxyethyl)-N-methyl-N-(1-methylpiperidin-4-yl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 1-(2-ethoxyethyl)-N-methyl-N-(1-methylpiperidin-4-yl)-2-oxo-3H-1,3-benzodiazole-5-carboxamide
• Synonyms: 1-(2-ethoxyethyl)-N-methyl-N-(1-methylpiperidin-4-yl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.744588
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0742216
• LogD (pH = 7.4): -0.32827416
• Log P: 0.82503974
• Molar Refractivity: 103.2257 cm^3
• Polarizability: 38.354717 Å^3
• Polar Surface Area: 65.12 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: 0.56
• LOG S: -2.23
• Polar Surface Area: 70.57 Å^2
• Rotatable Bonds: 6