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

• ChemBase ID: 827135
• Molecular Formular: C16H23N3O3
• Molecular Mass: 305.37212
• Monoisotopic Mass: 305.17394161
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCCCC)cc2)CCOCC
• Canonical SMILES: CCCCNC(=O)c1ccc2c(c1)[nH]c(=O)n2CCOCC
• InChI: InChI=1S/C16H23N3O3/c1-3-5-8-17-15(20)12-6-7-14-13(11-12)18-16(21)19(14)9-10-22-4-2/h6-7,11H,3-5,8-10H2,1-2H3,(H,17,20)(H,18,21)
• InChIKey: SCXGKCFBBNDHQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.738217
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8984563
• LogD (pH = 7.4): 1.8984547
• Log P: 1.8984566
• Molar Refractivity: 86.7515 cm^3
• Polarizability: 32.038292 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: 1.98
• LOG S: -3.08
• Polar Surface Area: 76.12 Å^2
• Rotatable Bonds: 8