4-(3-hydroxy-3-methylbutyl)-N-[2-(1-hydroxycyclopentyl)ethyl]-N-methylbenzamide

• ChemBase ID: 535999
• Molecular Formular: C20H31NO3
• Molecular Mass: 333.46504
• Monoisotopic Mass: 333.23039386
• SMILES: C(=O)(N(CCC1(O)CCCC1)C)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)CCC(O)(C)C)CCC1(O)CCCC1
• InChI: InChI=1S/C20H31NO3/c1-19(2,23)13-10-16-6-8-17(9-7-16)18(22)21(3)15-14-20(24)11-4-5-12-20/h6-9,23-24H,4-5,10-15H2,1-3H3
• InChIKey: VTMXROWXXZNQMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-hydroxy-3-methylbutyl)-N-[2-(1-hydroxycyclopentyl)ethyl]-N-methylbenzamide
• IUPAC Traditional name: 4-(3-hydroxy-3-methylbutyl)-N-[2-(1-hydroxycyclopentyl)ethyl]-N-methylbenzamide
• Synonyms: N-[2-(1-hydroxycyclopentyl)ethyl]-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.652068
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5825982
• LogD (pH = 7.4): 2.5825982
• Log P: 2.5825984
• Molar Refractivity: 97.6192 cm^3
• Polarizability: 37.530285 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.65
• LOG S: -3.04
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 7