3-(2-{[(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amino}ethyl)-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 843051
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN(Cc1cn(nc1)C)CC(C)C
• Canonical SMILES: CC(CN(Cc1cnn(c1)C)CCn1c(=O)oc2c1cccc2)C
• InChI: InChI=1S/C18H24N4O2/c1-14(2)11-21(13-15-10-19-20(3)12-15)8-9-22-16-6-4-5-7-17(16)24-18(22)23/h4-7,10,12,14H,8-9,11,13H2,1-3H3
• InChIKey: UMUBHJREJWEENP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{[(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amino}ethyl)-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-{2-[(2-methylpropyl)[(1-methylpyrazol-4-yl)methyl]amino]ethyl}-1,3-benzoxazol-2-one
• Synonyms: 3-(2-{isobutyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}ethyl)-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.3158729
• LogD (pH = 7.4): 1.4231234
• Log P: 2.6109736
• Molar Refractivity: 104.6594 cm^3
• Polarizability: 35.88316 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.88
• LOG S: -3.04
• Polar Surface Area: 56.2 Å^2
• Rotatable Bonds: 7