4-(4-ethoxy-3-methylphenyl)-4-oxo-N-(oxolan-2-ylmethyl)butanamide

• ChemBase ID: 838888
• Molecular Formular: C18H25NO4
• Molecular Mass: 319.3954
• Monoisotopic Mass: 319.17835829
• SMILES: c1(cc(c(cc1)OCC)C)C(=O)CCC(=O)NCC1OCCC1
• Canonical SMILES: CCOc1ccc(cc1C)C(=O)CCC(=O)NCC1CCCO1
• InChI: InChI=1S/C18H25NO4/c1-3-22-17-8-6-14(11-13(17)2)16(20)7-9-18(21)19-12-15-5-4-10-23-15/h6,8,11,15H,3-5,7,9-10,12H2,1-2H3,(H,19,21)
• InChIKey: PFPZSMMCBQEJQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-ethoxy-3-methylphenyl)-4-oxo-N-(oxolan-2-ylmethyl)butanamide
• IUPAC Traditional name: 4-(4-ethoxy-3-methylphenyl)-4-oxo-N-(oxolan-2-ylmethyl)butanamide
• Synonyms: 4-(4-ethoxy-3-methylphenyl)-4-oxo-N-(tetrahydrofuran-2-ylmethyl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.924323
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9036366
• LogD (pH = 7.4): 1.9036366
• Log P: 1.9036367
• Molar Refractivity: 88.5807 cm^3
• Polarizability: 34.26 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.89
• LOG S: -4.0
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 8