3-[3-(2-methyl-1H-imidazol-1-yl)propyl]-1-[2-(oxolan-2-ylmethoxy)phenyl]urea

• ChemBase ID: 556706
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: n1(c(ncc1)C)CCCNC(=O)Nc1c(OCC2OCCC2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1OCC1CCCO1)NCCCn1ccnc1C
• InChI: InChI=1S/C19H26N4O3/c1-15-20-10-12-23(15)11-5-9-21-19(24)22-17-7-2-3-8-18(17)26-14-16-6-4-13-25-16/h2-3,7-8,10,12,16H,4-6,9,11,13-14H2,1H3,(H2,21,22,24)
• InChIKey: HNACKHTWGSAVFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2-methyl-1H-imidazol-1-yl)propyl]-1-[2-(oxolan-2-ylmethoxy)phenyl]urea
• IUPAC Traditional name: 3-[3-(2-methylimidazol-1-yl)propyl]-1-[2-(oxolan-2-ylmethoxy)phenyl]urea
• Synonyms: N-[3-(2-methyl-1H-imidazol-1-yl)propyl]-N'-[2-(tetrahydrofuran-2-ylmethoxy)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.990465
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.43907627
• LogD (pH = 7.4): 1.2069715
• Log P: 1.4519559
• Molar Refractivity: 100.4589 cm^3
• Polarizability: 38.062614 Å^3
• Polar Surface Area: 77.41 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.02
• LOG S: -2.69
• Polar Surface Area: 77.41 Å^2
• Rotatable Bonds: 8