3-(4,5-dimethyl-1H-1,3-benzodiazol-6-yl)-1-[(2-fluorophenyl)methyl]-1-(2-methoxyethyl)urea

• ChemBase ID: 509132
• Molecular Formular: C20H23FN4O2
• Molecular Mass: 370.4206232
• Monoisotopic Mass: 370.18050422
• SMILES: C(=O)(Nc1c(c(c2c(c1)[nH]cn2)C)C)N(Cc1c(F)cccc1)CCOC
• Canonical SMILES: COCCN(C(=O)Nc1cc2[nH]cnc2c(c1C)C)Cc1ccccc1F
• InChI: InChI=1S/C20H23FN4O2/c1-13-14(2)19-18(22-12-23-19)10-17(13)24-20(26)25(8-9-27-3)11-15-6-4-5-7-16(15)21/h4-7,10,12H,8-9,11H2,1-3H3,(H,22,23)(H,24,26)
• InChIKey: CGURPZZABJEOQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,5-dimethyl-1H-1,3-benzodiazol-6-yl)-1-[(2-fluorophenyl)methyl]-1-(2-methoxyethyl)urea
• IUPAC Traditional name: 3-(6,7-dimethyl-3H-1,3-benzodiazol-5-yl)-1-[(2-fluorophenyl)methyl]-1-(2-methoxyethyl)urea
• Synonyms: N'-(4,5-dimethyl-1H-benzimidazol-6-yl)-N-(2-fluorobenzyl)-N-(2-methoxyethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.585244
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.703958
• LogD (pH = 7.4): 3.3999674
• Log P: 3.4580634
• Molar Refractivity: 104.2565 cm^3
• Polarizability: 39.64479 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.89
• LOG S: -4.37
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 6