4-(3-hydroxy-3-methylbutyl)-N,N-dipropylbenzamide

• ChemBase ID: 840305
• Molecular Formular: C18H29NO2
• Molecular Mass: 291.42836
• Monoisotopic Mass: 291.21982917
• SMILES: C(=O)(c1ccc(cc1)CCC(O)(C)C)N(CCC)CCC
• Canonical SMILES: CCCN(C(=O)c1ccc(cc1)CCC(O)(C)C)CCC
• InChI: InChI=1S/C18H29NO2/c1-5-13-19(14-6-2)17(20)16-9-7-15(8-10-16)11-12-18(3,4)21/h7-10,21H,5-6,11-14H2,1-4H3
• InChIKey: YKWJYHCTGQGSMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-hydroxy-3-methylbutyl)-N,N-dipropylbenzamide
• IUPAC Traditional name: 4-(3-hydroxy-3-methylbutyl)-N,N-dipropylbenzamide
• Synonyms: 4-(3-hydroxy-3-methylbutyl)-N,N-dipropylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385124
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6929305
• LogD (pH = 7.4): 3.6929307
• Log P: 3.6929307
• Molar Refractivity: 88.7039 cm^3
• Polarizability: 33.96177 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.92
• LOG S: -3.82
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 8