3-(2-ethoxyethyl)-1-(1,3,6-trimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)urea

• ChemBase ID: 614269
• Molecular Formular: C15H22N4O3
• Molecular Mass: 306.36018
• Monoisotopic Mass: 306.16919058
• SMILES: c1(=O)n(c2c(n1C)cc(c(c2)NC(=O)NCCOCC)C)C
• Canonical SMILES: CCOCCNC(=O)Nc1cc2c(cc1C)n(c(=O)n2C)C
• InChI: InChI=1S/C15H22N4O3/c1-5-22-7-6-16-14(20)17-11-9-13-12(8-10(11)2)18(3)15(21)19(13)4/h8-9H,5-7H2,1-4H3,(H2,16,17,20)
• InChIKey: LUXTYQYAJKEOEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-ethoxyethyl)-1-(1,3,6-trimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)urea
• IUPAC Traditional name: 3-(2-ethoxyethyl)-1-(1,3,6-trimethyl-2-oxo-1,3-benzodiazol-5-yl)urea
• Synonyms: N-(2-ethoxyethyl)-N'-(1,3,6-trimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.549531
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1865029
• LogD (pH = 7.4): 1.1865026
• Log P: 1.1865029
• Molar Refractivity: 85.4963 cm^3
• Polarizability: 31.479298 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.69
• LOG S: -2.88
• Polar Surface Area: 77.29 Å^2
• Rotatable Bonds: 5