1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(propan-2-yl)-1H-1,3-benzodiazol-5-yl]urea

• ChemBase ID: 665879
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: n1c([nH]c2c1cc(NC(=O)NCc1c(cc(cc1)OC)OC)cc2)C(C)C
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)Nc1ccc2c(c1)nc([nH]2)C(C)C
• InChI: InChI=1S/C20H24N4O3/c1-12(2)19-23-16-8-6-14(9-17(16)24-19)22-20(25)21-11-13-5-7-15(26-3)10-18(13)27-4/h5-10,12H,11H2,1-4H3,(H,23,24)(H2,21,22,25)
• InChIKey: MTSXJGHTVVWMTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(propan-2-yl)-1H-1,3-benzodiazol-5-yl]urea
• IUPAC Traditional name: 1-[(2,4-dimethoxyphenyl)methyl]-3-(2-isopropyl-1H-1,3-benzodiazol-5-yl)urea
• Synonyms: N-(2,4-dimethoxybenzyl)-N'-(2-isopropyl-1H-benzimidazol-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.344788
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.5770304
• LogD (pH = 7.4): 3.1458895
• Log P: 3.1630623
• Molar Refractivity: 104.586 cm^3
• Polarizability: 40.726795 Å^3
• Polar Surface Area: 88.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.83
• LOG S: -4.3
• Polar Surface Area: 88.27 Å^2
• Rotatable Bonds: 6