3-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-1-[2-(2-methoxyethoxy)phenyl]urea

• ChemBase ID: 557998
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: n1c([nH]c2c1cc(c(c2)C)C)CNC(=O)Nc1c(OCCOC)cccc1
• Canonical SMILES: COCCOc1ccccc1NC(=O)NCc1[nH]c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C20H24N4O3/c1-13-10-16-17(11-14(13)2)23-19(22-16)12-21-20(25)24-15-6-4-5-7-18(15)27-9-8-26-3/h4-7,10-11H,8-9,12H2,1-3H3,(H,22,23)(H2,21,24,25)
• InChIKey: LRRUDPZIJAHBCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-1-[2-(2-methoxyethoxy)phenyl]urea
• IUPAC Traditional name: 3-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-1-[2-(2-methoxyethoxy)phenyl]urea
• Synonyms: N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-N'-[2-(2-methoxyethoxy)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.65436
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.62882
• LogD (pH = 7.4): 2.9992087
• Log P: 3.0071805
• Molar Refractivity: 104.9336 cm^3
• Polarizability: 40.668022 Å^3
• Polar Surface Area: 88.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.98
• LOG S: -4.43
• Polar Surface Area: 88.27 Å^2
• Rotatable Bonds: 7