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

• ChemBase ID: 450672
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N(C1CC1)CC(C)C)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)N(C1CC1)CC(C)C
• InChI: InChI=1S/C19H27N3O3/c1-4-25-10-9-21-17-8-5-14(11-16(17)20-19(21)24)18(23)22(12-13(2)3)15-6-7-15/h5,8,11,13,15H,4,6-7,9-10,12H2,1-3H3,(H,20,24)
• InChIKey: DEDZOGLLEHBPQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.744473
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5081012
• LogD (pH = 7.4): 2.5080996
• Log P: 2.5081012
• Molar Refractivity: 98.73 cm^3
• Polarizability: 36.82564 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.74
• LOG S: -3.58
• Polar Surface Area: 67.33 Å^2
• Rotatable Bonds: 8