3-(3-ethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}urea

• ChemBase ID: 658978
• Molecular Formular: C16H18N6O3
• Molecular Mass: 342.35252
• Monoisotopic Mass: 342.14403847
• SMILES: c1(=O)n(c2c(o1)cc(NC(=O)NCc1n3c(nn1)CCC3)cc2)CC
• Canonical SMILES: CCn1c(=O)oc2c1ccc(c2)NC(=O)NCc1nnc2n1CCC2
• InChI: InChI=1S/C16H18N6O3/c1-2-21-11-6-5-10(8-12(11)25-16(21)24)18-15(23)17-9-14-20-19-13-4-3-7-22(13)14/h5-6,8H,2-4,7,9H2,1H3,(H2,17,18,23)
• InChIKey: LBUJMKGTBXFVMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-ethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}urea
• IUPAC Traditional name: 3-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}urea
• Synonyms: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N'-(3-ethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)urea

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 2
• Log P: 0.39
• LOG S: -2.03
• Polar Surface Area: 106.98 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.138131
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.027570464
• LogD (pH = 7.4): -0.027202273
• Log P: -0.027196812
• Molar Refractivity: 91.9084 cm^3
• Polarizability: 33.274693 Å^3
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 4