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

• ChemBase ID: 770459
• Molecular Formular: C20H30N4O3
• Molecular Mass: 374.4772
• Monoisotopic Mass: 374.23179084
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCCN1CCCCCC1)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)NCCN1CCCCCC1
• InChI: InChI=1S/C20H30N4O3/c1-2-27-14-13-24-18-8-7-16(15-17(18)22-20(24)26)19(25)21-9-12-23-10-5-3-4-6-11-23/h7-8,15H,2-6,9-14H2,1H3,(H,21,25)(H,22,26)
• InChIKey: WFKMVNHTHAOLTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.737939
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1033018
• LogD (pH = 7.4): 0.6153376
• Log P: 1.8881369
• Molar Refractivity: 107.64 cm^3
• Polarizability: 40.192093 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: 1.83
• LOG S: -3.65
• Polar Surface Area: 79.36 Å^2
• Rotatable Bonds: 8