1-(2-methoxyethyl)-3-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-1-(1,3-thiazol-2-ylmethyl)urea

• ChemBase ID: 375228
• Molecular Formular: C16H18N4O4S
• Molecular Mass: 362.40352
• Monoisotopic Mass: 362.10487608
• SMILES: c1(=O)n(c2c(o1)cc(NC(=O)N(Cc1nccs1)CCOC)cc2)C
• Canonical SMILES: COCCN(C(=O)Nc1ccc2c(c1)oc(=O)n2C)Cc1nccs1
• InChI: InChI=1S/C16H18N4O4S/c1-19-12-4-3-11(9-13(12)24-16(19)22)18-15(21)20(6-7-23-2)10-14-17-5-8-25-14/h3-5,8-9H,6-7,10H2,1-2H3,(H,18,21)
• InChIKey: ZREUXCGZKQRNIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)-3-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-1-(1,3-thiazol-2-ylmethyl)urea
• IUPAC Traditional name: 1-(2-methoxyethyl)-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-1-(1,3-thiazol-2-ylmethyl)urea
• Synonyms: N-(2-methoxyethyl)-N'-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-N-(1,3-thiazol-2-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.986604
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9564733
• LogD (pH = 7.4): 0.956663
• Log P: 0.95666647
• Molar Refractivity: 92.9047 cm^3
• Polarizability: 34.874146 Å^3
• Polar Surface Area: 84.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.63
• LOG S: -3.23
• Polar Surface Area: 89.6 Å^2
• Rotatable Bonds: 6