methyl 4-({[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]carbamoyl}amino)benzoate

• ChemBase ID: 647122
• Molecular Formular: C15H19N3O4
• Molecular Mass: 305.32906
• Monoisotopic Mass: 305.1375561
• SMILES: N1=C(CC(O1)CNC(=O)Nc1ccc(C(=O)OC)cc1)CC
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)NCC1ON=C(C1)CC
• InChI: InChI=1S/C15H19N3O4/c1-3-11-8-13(22-18-11)9-16-15(20)17-12-6-4-10(5-7-12)14(19)21-2/h4-7,13H,3,8-9H2,1-2H3,(H2,16,17,20)
• InChIKey: XHFROLQBUMBLEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]carbamoyl}amino)benzoate
• IUPAC Traditional name: methyl 4-({[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]carbamoyl}amino)benzoate
• Synonyms: methyl 4-[({[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]amino}carbonyl)amino]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.780709
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1192608
• LogD (pH = 7.4): 2.1253242
• Log P: 2.1254036
• Molar Refractivity: 81.4869 cm^3
• Polarizability: 30.717758 Å^3
• Polar Surface Area: 89.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.84
• LOG S: -3.85
• Polar Surface Area: 89.02 Å^2
• Rotatable Bonds: 6