N-methyl-3-{methyl[(2-methyl-1,3-oxazol-4-yl)methyl]amino}butanamide

• ChemBase ID: 763212
• Molecular Formular: C11H19N3O2
• Molecular Mass: 225.28746
• Monoisotopic Mass: 225.14772686
• SMILES: n1c(coc1C)CN(C(CC(=O)NC)C)C
• Canonical SMILES: CNC(=O)CC(N(Cc1coc(n1)C)C)C
• InChI: InChI=1S/C11H19N3O2/c1-8(5-11(15)12-3)14(4)6-10-7-16-9(2)13-10/h7-8H,5-6H2,1-4H3,(H,12,15)
• InChIKey: RONYENINEOLMLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-{methyl[(2-methyl-1,3-oxazol-4-yl)methyl]amino}butanamide
• IUPAC Traditional name: N-methyl-3-{methyl[(2-methyl-1,3-oxazol-4-yl)methyl]amino}butanamide
• Synonyms: N-methyl-3-{methyl[(2-methyl-1,3-oxazol-4-yl)methyl]amino}butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.340101
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2442932
• LogD (pH = 7.4): -0.6707662
• Log P: -0.39062488
• Molar Refractivity: 61.1503 cm^3
• Polarizability: 23.714664 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.58
• LOG S: -1.66
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 5