1-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-(1-propyl-1H-1,3-benzodiazol-5-yl)urea

• ChemBase ID: 698337
• Molecular Formular: C17H23N5O2
• Molecular Mass: 329.39682
• Monoisotopic Mass: 329.185175
• SMILES: n1c2c(n(c1)CCC)ccc(c2)NC(=O)NCC1ON=C(C1)CC
• Canonical SMILES: CCCn1cnc2c1ccc(c2)NC(=O)NCC1ON=C(C1)CC
• InChI: InChI=1S/C17H23N5O2/c1-3-7-22-11-19-15-9-13(5-6-16(15)22)20-17(23)18-10-14-8-12(4-2)21-24-14/h5-6,9,11,14H,3-4,7-8,10H2,1-2H3,(H2,18,20,23)
• InChIKey: XUBFXMAPNCLTJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-(1-propyl-1H-1,3-benzodiazol-5-yl)urea
• IUPAC Traditional name: 1-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-(1-propyl-1,3-benzodiazol-5-yl)urea
• Synonyms: N-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]-N'-(1-propyl-1H-benzimidazol-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.018172
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2211618
• LogD (pH = 7.4): 2.505519
• Log P: 2.5111914
• Molar Refractivity: 92.5414 cm^3
• Polarizability: 35.999157 Å^3
• Polar Surface Area: 80.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.72
• LOG S: -3.92
• Polar Surface Area: 80.54 Å^2
• Rotatable Bonds: 6