3,6,7-trimethyl-N-(2-oxopiperidin-3-yl)-1-benzofuran-2-carboxamide

• ChemBase ID: 509221
• Molecular Formular: C17H20N2O3
• Molecular Mass: 300.3523
• Monoisotopic Mass: 300.14739251
• SMILES: c1(oc2c(c1C)ccc(c2C)C)C(=O)NC1C(=O)NCCC1
• Canonical SMILES: O=C1NCCCC1NC(=O)c1oc2c(c1C)ccc(c2C)C
• InChI: InChI=1S/C17H20N2O3/c1-9-6-7-12-11(3)15(22-14(12)10(9)2)17(21)19-13-5-4-8-18-16(13)20/h6-7,13H,4-5,8H2,1-3H3,(H,18,20)(H,19,21)
• InChIKey: ZBMJPBCVXOJDCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6,7-trimethyl-N-(2-oxopiperidin-3-yl)-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 3,6,7-trimethyl-N-(2-oxopiperidin-3-yl)-1-benzofuran-2-carboxamide
• Synonyms: 3,6,7-trimethyl-N-(2-oxo-3-piperidinyl)-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.862774
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1794214
• LogD (pH = 7.4): 2.1794212
• Log P: 2.1794214
• Molar Refractivity: 83.9651 cm^3
• Polarizability: 32.524754 Å^3
• Polar Surface Area: 71.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.55
• LOG S: -2.71
• Polar Surface Area: 71.34 Å^2
• Rotatable Bonds: 2