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

• ChemBase ID: 681869
• Molecular Formular: C18H26N4O3
• Molecular Mass: 346.42404
• Monoisotopic Mass: 346.20049071
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N1CCN(CCC1)C)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C18H26N4O3/c1-3-25-12-11-22-16-6-5-14(13-15(16)19-18(22)24)17(23)21-8-4-7-20(2)9-10-21/h5-6,13H,3-4,7-12H2,1-2H3,(H,19,24)
• InChIKey: RYTWBONGGHLLNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.744549
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.597284
• LogD (pH = 7.4): 0.13933606
• Log P: 0.7053129
• Molar Refractivity: 98.6901 cm^3
• Polarizability: 36.518394 Å^3
• Polar Surface Area: 65.12 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: 0.25
• LOG S: -3.09
• Polar Surface Area: 70.57 Å^2
• Rotatable Bonds: 5