3,5-dichloro-N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-4-methylbenzamide

• ChemBase ID: 351876
• Molecular Formular: C16H17Cl2NO3
• Molecular Mass: 342.21708
• Monoisotopic Mass: 341.05854877
• SMILES: c1(C(=O)NCC(Cc2occc2)CO)cc(c(c(c1)Cl)C)Cl
• Canonical SMILES: OCC(Cc1ccco1)CNC(=O)c1cc(Cl)c(c(c1)Cl)C
• InChI: InChI=1S/C16H17Cl2NO3/c1-10-14(17)6-12(7-15(10)18)16(21)19-8-11(9-20)5-13-3-2-4-22-13/h2-4,6-7,11,20H,5,8-9H2,1H3,(H,19,21)
• InChIKey: DHTCLQOYFHFHHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-4-methylbenzamide
• IUPAC Traditional name: 3,5-dichloro-N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-4-methylbenzamide
• Synonyms: 3,5-dichloro-N-[3-(2-furyl)-2-(hydroxymethyl)propyl]-4-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4153185
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1009657
• LogD (pH = 7.4): 3.100966
• Log P: 3.100966
• Molar Refractivity: 87.4989 cm^3
• Polarizability: 33.189835 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.83
• LOG S: -4.97
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 6