3-[2-(ethylsulfanyl)-1,3-benzoxazol-6-yl]-1-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)urea

• ChemBase ID: 324409
• Molecular Formular: C19H22N4O3S
• Molecular Mass: 386.46798
• Monoisotopic Mass: 386.14126158
• SMILES: n1c(oc2c1ccc(NC(=O)N(Cc1ccncc1)CCOC)c2)SCC
• Canonical SMILES: COCCN(C(=O)Nc1ccc2c(c1)oc(n2)SCC)Cc1ccncc1
• InChI: InChI=1S/C19H22N4O3S/c1-3-27-19-22-16-5-4-15(12-17(16)26-19)21-18(24)23(10-11-25-2)13-14-6-8-20-9-7-14/h4-9,12H,3,10-11,13H2,1-2H3,(H,21,24)
• InChIKey: NEFDGQQEPWHOIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(ethylsulfanyl)-1,3-benzoxazol-6-yl]-1-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)urea
• IUPAC Traditional name: 3-[2-(ethylsulfanyl)-1,3-benzoxazol-6-yl]-1-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)urea
• Synonyms: N'-[2-(ethylthio)-1,3-benzoxazol-6-yl]-N-(2-methoxyethyl)-N-(pyridin-4-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 12.753365
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5871139
• LogD (pH = 7.4): 2.6950834
• Log P: 2.6967046
• Molar Refractivity: 106.5854 cm^3
• Polarizability: 41.51423 Å^3
• Polar Surface Area: 80.49 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 1
• Log P: 2.43
• LOG S: -2.79
• Polar Surface Area: 80.49 Å^2