N-[2-(dimethylamino)ethyl]-1-(2-ethoxyethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 683436
• Molecular Formular: C16H24N4O3
• Molecular Mass: 320.38676
• Monoisotopic Mass: 320.18484065
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCCN(C)C)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)NCCN(C)C
• InChI: InChI=1S/C16H24N4O3/c1-4-23-10-9-20-14-6-5-12(11-13(14)18-16(20)22)15(21)17-7-8-19(2)3/h5-6,11H,4,7-10H2,1-3H3,(H,17,21)(H,18,22)
• InChIKey: KORWKCZQLCVXAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.737929
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2945764
• LogD (pH = 7.4): -0.54600173
• Log P: 0.59320205
• Molar Refractivity: 90.897 cm^3
• Polarizability: 33.56761 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.46
• LOG S: -2.98
• Polar Surface Area: 79.36 Å^2
• Rotatable Bonds: 8