2-(5-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)-N-[2-(1-methylpiperidin-3-yl)ethyl]acetamide

• ChemBase ID: 453197
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: n1(c(=O)oc2c1cc(cc2)C)CC(=O)NCCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCNC(=O)Cn1c(=O)oc2c1cc(C)cc2
• InChI: InChI=1S/C18H25N3O3/c1-13-5-6-16-15(10-13)21(18(23)24-16)12-17(22)19-8-7-14-4-3-9-20(2)11-14/h5-6,10,14H,3-4,7-9,11-12H2,1-2H3,(H,19,22)
• InChIKey: QMZDJUUKPXFKAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)-N-[2-(1-methylpiperidin-3-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)-N-[2-(1-methylpiperidin-3-yl)ethyl]acetamide
• Synonyms: 2-(5-methyl-2-oxo-1,3-benzoxazol-3(2H)-yl)-N-[2-(1-methylpiperidin-3-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.034071
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8227755
• LogD (pH = 7.4): -0.46545798
• Log P: 1.5358064
• Molar Refractivity: 92.0949 cm^3
• Polarizability: 35.5011 Å^3
• Polar Surface Area: 61.88 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: 1.75
• LOG S: -3.11
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 5