1-[3-(cyclohexyloxy)-2-hydroxypropyl]-3-(2-ethyl-1H-1,3-benzodiazol-6-yl)urea

• ChemBase ID: 691887
• Molecular Formular: C19H28N4O3
• Molecular Mass: 360.45062
• Monoisotopic Mass: 360.21614078
• SMILES: n1c([nH]c2c1ccc(c2)NC(=O)NCC(COC1CCCCC1)O)CC
• Canonical SMILES: CCc1nc2c([nH]1)cc(cc2)NC(=O)NCC(COC1CCCCC1)O
• InChI: InChI=1S/C19H28N4O3/c1-2-18-22-16-9-8-13(10-17(16)23-18)21-19(25)20-11-14(24)12-26-15-6-4-3-5-7-15/h8-10,14-15,24H,2-7,11-12H2,1H3,(H,22,23)(H2,20,21,25)
• InChIKey: UZSBBWKXPOCLJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(cyclohexyloxy)-2-hydroxypropyl]-3-(2-ethyl-1H-1,3-benzodiazol-6-yl)urea
• IUPAC Traditional name: 1-[3-(cyclohexyloxy)-2-hydroxypropyl]-3-(2-ethyl-3H-1,3-benzodiazol-5-yl)urea
• Synonyms: N-[3-(cyclohexyloxy)-2-hydroxypropyl]-N'-(2-ethyl-1H-benzimidazol-6-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.264218
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.6125886
• LogD (pH = 7.4): 2.3060164
• Log P: 2.3329055
• Molar Refractivity: 100.4927 cm^3
• Polarizability: 39.576405 Å^3
• Polar Surface Area: 99.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 2.85
• LOG S: -4.26
• Polar Surface Area: 99.27 Å^2
• Rotatable Bonds: 7