3-(2-{[(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl)amino}ethyl)-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 773314
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN(Cc1cc(n[nH]1)C(C)(C)C)C
• Canonical SMILES: CN(Cc1[nH]nc(c1)C(C)(C)C)CCn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C18H24N4O2/c1-18(2,3)16-11-13(19-20-16)12-21(4)9-10-22-14-7-5-6-8-15(14)24-17(22)23/h5-8,11H,9-10,12H2,1-4H3,(H,19,20)
• InChIKey: AYRKADYTKCYZAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{[(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl)amino}ethyl)-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-(2-{[(5-tert-butyl-2H-pyrazol-3-yl)methyl](methyl)amino}ethyl)-1,3-benzoxazol-2-one
• Synonyms: 3-{2-[[(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl)amino]ethyl}-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4239
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3490365
• LogD (pH = 7.4): 2.8637698
• Log P: 3.093902
• Molar Refractivity: 93.8706 cm^3
• Polarizability: 35.883305 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.14
• LOG S: -3.27
• Polar Surface Area: 67.06 Å^2
• Rotatable Bonds: 6