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

• ChemBase ID: 449178
• Molecular Formular: C18H25N5O4
• Molecular Mass: 375.4222
• Monoisotopic Mass: 375.19065431
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCCN1CC(=O)NCC1)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)NCCN1CCNC(=O)C1
• InChI: InChI=1S/C18H25N5O4/c1-2-27-10-9-23-15-4-3-13(11-14(15)21-18(23)26)17(25)20-6-8-22-7-5-19-16(24)12-22/h3-4,11H,2,5-10,12H2,1H3,(H,19,24)(H,20,25)(H,21,26)
• InChIKey: HFYWAHBJNLLROS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.694822
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.88470507
• LogD (pH = 7.4): -0.6868184
• Log P: -0.6836061
• Molar Refractivity: 101.7315 cm^3
• Polarizability: 37.782734 Å^3
• Polar Surface Area: 103.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.69
• LOG S: -2.32
• Polar Surface Area: 108.46 Å^2
• Rotatable Bonds: 8