5-(4-acetyl-1,4-diazepane-1-carbonyl)-1-(2-ethoxyethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 722218
• Molecular Formular: C19H26N4O4
• Molecular Mass: 374.43414
• Monoisotopic Mass: 374.19540533
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N1CCN(C(=O)C)CCC1)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)N1CCCN(CC1)C(=O)C
• InChI: InChI=1S/C19H26N4O4/c1-3-27-12-11-23-17-6-5-15(13-16(17)20-19(23)26)18(25)22-8-4-7-21(9-10-22)14(2)24/h5-6,13H,3-4,7-12H2,1-2H3,(H,20,26)
• InChIKey: BBROZBGZBYFGAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-acetyl-1,4-diazepane-1-carbonyl)-1-(2-ethoxyethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5-(4-acetyl-1,4-diazepane-1-carbonyl)-1-(2-ethoxyethyl)-3H-1,3-benzodiazol-2-one
• Synonyms: 5-[(4-acetyl-1,4-diazepan-1-yl)carbonyl]-1-(2-ethoxyethyl)-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.744543
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.067792945
• LogD (pH = 7.4): -0.06779459
• Log P: -0.06779273
• Molar Refractivity: 102.9613 cm^3
• Polarizability: 38.083885 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.35
• LOG S: -2.84
• Polar Surface Area: 87.64 Å^2
• Rotatable Bonds: 5