1-(2-chloro-4-fluorophenyl)-3-methyl-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea

• ChemBase ID: 455596
• Molecular Formular: C16H17ClFN3O2
• Molecular Mass: 337.7764832
• Monoisotopic Mass: 337.0993327
• SMILES: c1(noc2c1CCCC2)CN(C(=O)Nc1c(cc(cc1)F)Cl)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)NC(=O)N(Cc1noc2c1CCCC2)C
• InChI: InChI=1S/C16H17ClFN3O2/c1-21(9-14-11-4-2-3-5-15(11)23-20-14)16(22)19-13-7-6-10(18)8-12(13)17/h6-8H,2-5,9H2,1H3,(H,19,22)
• InChIKey: UAANNVXQOHJGRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloro-4-fluorophenyl)-3-methyl-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea
• IUPAC Traditional name: 1-(2-chloro-4-fluorophenyl)-3-methyl-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea
• Synonyms: N'-(2-chloro-4-fluorophenyl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.200737
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4583466
• LogD (pH = 7.4): 3.4583411
• Log P: 3.4583476
• Molar Refractivity: 87.4584 cm^3
• Polarizability: 31.913355 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.5
• LOG S: -3.8
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 3