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

• ChemBase ID: 542044
• Molecular Formular: C20H21N3O5
• Molecular Mass: 383.39784
• Monoisotopic Mass: 383.14812079
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCc1cc3c(OCO3)cc1)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H21N3O5/c1-2-26-8-7-23-16-5-4-14(10-15(16)22-20(23)25)19(24)21-11-13-3-6-17-18(9-13)28-12-27-17/h3-6,9-10H,2,7-8,11-12H2,1H3,(H,21,24)(H,22,25)
• InChIKey: QKFULPRKDRVXNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.737623
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.922264
• LogD (pH = 7.4): 1.9222622
• Log P: 1.9222641
• Molar Refractivity: 103.2574 cm^3
• Polarizability: 38.603794 Å^3
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.34
• LOG S: -3.9
• Polar Surface Area: 94.58 Å^2
• Rotatable Bonds: 7