3-(3-hydroxy-3-methylbutyl)-N-[1-(methoxymethyl)cyclopentyl]benzamide

• ChemBase ID: 727029
• Molecular Formular: C19H29NO3
• Molecular Mass: 319.43846
• Monoisotopic Mass: 319.21474379
• SMILES: C(=O)(NC1(COC)CCCC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: COCC1(CCCC1)NC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C19H29NO3/c1-18(2,22)12-9-15-7-6-8-16(13-15)17(21)20-19(14-23-3)10-4-5-11-19/h6-8,13,22H,4-5,9-12,14H2,1-3H3,(H,20,21)
• InChIKey: BJCYTGLNNIPENX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-3-methylbutyl)-N-[1-(methoxymethyl)cyclopentyl]benzamide
• IUPAC Traditional name: 3-(3-hydroxy-3-methylbutyl)-N-[1-(methoxymethyl)cyclopentyl]benzamide
• Synonyms: 3-(3-hydroxy-3-methylbutyl)-N-[1-(methoxymethyl)cyclopentyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.987439
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9420888
• LogD (pH = 7.4): 2.942089
• Log P: 2.942089
• Molar Refractivity: 92.6083 cm^3
• Polarizability: 35.76173 Å^3
• Polar Surface Area: 58.56 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: 2.36
• LOG S: -3.54
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 7