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

• ChemBase ID: 520087
• Molecular Formular: C16H21N3O3
• Molecular Mass: 303.35624
• Monoisotopic Mass: 303.15829155
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCC1CC1)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)NCC1CC1
• InChI: InChI=1S/C16H21N3O3/c1-2-22-8-7-19-14-6-5-12(9-13(14)18-16(19)21)15(20)17-10-11-3-4-11/h5-6,9,11H,2-4,7-8,10H2,1H3,(H,17,20)(H,18,21)
• InChIKey: XQYGWFMYSFLMLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.738151
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3551346
• LogD (pH = 7.4): 1.3551329
• Log P: 1.3551348
• Molar Refractivity: 84.8199 cm^3
• Polarizability: 31.319574 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.29
• LOG S: -2.9
• Polar Surface Area: 76.12 Å^2
• Rotatable Bonds: 7