1-(furan-2-ylmethyl)-1-(2-hydroxyethyl)-3-(1-propyl-1H-1,3-benzodiazol-5-yl)urea

• ChemBase ID: 708365
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: C(=O)(N(Cc1occc1)CCO)Nc1cc2ncn(c2cc1)CCC
• Canonical SMILES: OCCN(C(=O)Nc1ccc2c(c1)ncn2CCC)Cc1ccco1
• InChI: InChI=1S/C18H22N4O3/c1-2-7-22-13-19-16-11-14(5-6-17(16)22)20-18(24)21(8-9-23)12-15-4-3-10-25-15/h3-6,10-11,13,23H,2,7-9,12H2,1H3,(H,20,24)
• InChIKey: OXKOXHCAPLOXTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-1-(2-hydroxyethyl)-3-(1-propyl-1H-1,3-benzodiazol-5-yl)urea
• IUPAC Traditional name: 1-(furan-2-ylmethyl)-1-(2-hydroxyethyl)-3-(1-propyl-1,3-benzodiazol-5-yl)urea
• Synonyms: N-(2-furylmethyl)-N-(2-hydroxyethyl)-N'-(1-propyl-1H-benzimidazol-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.830073
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5302745
• LogD (pH = 7.4): 1.8031409
• Log P: 1.8086451
• Molar Refractivity: 95.7667 cm^3
• Polarizability: 36.86148 Å^3
• Polar Surface Area: 83.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.69
• LOG S: -3.14
• Polar Surface Area: 83.53 Å^2
• Rotatable Bonds: 7