N-[1-(cyclohex-1-en-1-yl)ethyl]-4-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase ID: 615442
• Molecular Formular: C20H29NO2
• Molecular Mass: 315.44976
• Monoisotopic Mass: 315.21982917
• SMILES: C(=O)(NC(C1=CCCCC1)C)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: CC(C1=CCCCC1)NC(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C20H29NO2/c1-15(17-7-5-4-6-8-17)21-19(22)18-11-9-16(10-12-18)13-14-20(2,3)23/h7,9-12,15,23H,4-6,8,13-14H2,1-3H3,(H,21,22)
• InChIKey: OQDPSEVZWFMGCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(cyclohex-1-en-1-yl)ethyl]-4-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC Traditional name: N-[1-(cyclohex-1-en-1-yl)ethyl]-4-(3-hydroxy-3-methylbutyl)benzamide
• Synonyms: N-[1-(1-cyclohexen-1-yl)ethyl]-4-(3-hydroxy-3-methylbutyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.041107
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.9138262
• LogD (pH = 7.4): 3.9138265
• Log P: 3.9138265
• Molar Refractivity: 96.1988 cm^3
• Polarizability: 36.678238 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.04
• LOG S: -4.95
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 6