N-[1-(4-chlorophenyl)ethyl]-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide

• ChemBase ID: 461814
• Molecular Formular: C21H26ClNO2
• Molecular Mass: 359.88964
• Monoisotopic Mass: 359.16520676
• SMILES: C(=O)(N(C(c1ccc(cc1)Cl)C)C)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: Clc1ccc(cc1)C(N(C(=O)c1ccc(cc1)CCC(O)(C)C)C)C
• InChI: InChI=1S/C21H26ClNO2/c1-15(17-9-11-19(22)12-10-17)23(4)20(24)18-7-5-16(6-8-18)13-14-21(2,3)25/h5-12,15,25H,13-14H2,1-4H3
• InChIKey: OYFUZZWYPUGQAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-chlorophenyl)ethyl]-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide
• IUPAC Traditional name: N-[1-(4-chlorophenyl)ethyl]-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide
• Synonyms: N-[1-(4-chlorophenyl)ethyl]-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.385124
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.679363
• LogD (pH = 7.4): 4.679363
• Log P: 4.679363
• Molar Refractivity: 103.9949 cm^3
• Polarizability: 39.883553 Å^3
• Polar Surface Area: 40.54 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 2
• H Donor: 1
• Log P: 3.51
• LOG S: -4.82
• Polar Surface Area: 40.54 Å^2