3,5-dichloro-N-(2-ethyl-2,5-dihydroxypentyl)-4-methylbenzamide

• ChemBase ID: 514435
• Molecular Formular: C15H21Cl2NO3
• Molecular Mass: 334.23814
• Monoisotopic Mass: 333.0898489
• SMILES: c1(C(=O)NCC(O)(CC)CCCO)cc(c(c(c1)Cl)C)Cl
• Canonical SMILES: OCCCC(CNC(=O)c1cc(Cl)c(c(c1)Cl)C)(CC)O
• InChI: InChI=1S/C15H21Cl2NO3/c1-3-15(21,5-4-6-19)9-18-14(20)11-7-12(16)10(2)13(17)8-11/h7-8,19,21H,3-6,9H2,1-2H3,(H,18,20)
• InChIKey: RSSVRLHCMXHLEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-N-(2-ethyl-2,5-dihydroxypentyl)-4-methylbenzamide
• IUPAC Traditional name: 3,5-dichloro-N-(2-ethyl-2,5-dihydroxypentyl)-4-methylbenzamide
• Synonyms: 3,5-dichloro-N-(2-ethyl-2,5-dihydroxypentyl)-4-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.109743
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.8290572
• LogD (pH = 7.4): 2.8290575
• Log P: 2.8290575
• Molar Refractivity: 85.6109 cm^3
• Polarizability: 32.872726 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.93
• LOG S: -4.14
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 7