2-(3-chloro-4-hydroxyphenyl)-N-(furan-2-ylmethyl)-N-(3-methylbutan-2-yl)acetamide

• ChemBase ID: 576970
• Molecular Formular: C18H22ClNO3
• Molecular Mass: 335.82518
• Monoisotopic Mass: 335.12882125
• SMILES: N(C(=O)Cc1cc(c(cc1)O)Cl)(C(C(C)C)C)Cc1occc1
• Canonical SMILES: CC(C(N(C(=O)Cc1ccc(c(c1)Cl)O)Cc1ccco1)C)C
• InChI: InChI=1S/C18H22ClNO3/c1-12(2)13(3)20(11-15-5-4-8-23-15)18(22)10-14-6-7-17(21)16(19)9-14/h4-9,12-13,21H,10-11H2,1-3H3
• InChIKey: UFUDXEZTLJHLSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chloro-4-hydroxyphenyl)-N-(furan-2-ylmethyl)-N-(3-methylbutan-2-yl)acetamide
• IUPAC Traditional name: 2-(3-chloro-4-hydroxyphenyl)-N-(furan-2-ylmethyl)-N-(3-methylbutan-2-yl)acetamide
• Synonyms: 2-(3-chloro-4-hydroxyphenyl)-N-(1,2-dimethylpropyl)-N-(2-furylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.9332542
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9958932
• LogD (pH = 7.4): 3.8867855
• Log P: 3.9974809
• Molar Refractivity: 90.9334 cm^3
• Polarizability: 35.22347 Å^3
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.61
• LOG S: -4.15
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 6