3-(2H-1,3-benzodioxol-5-yl)-N-[(1-hydroxycyclohexyl)methyl]-3-phenylpropanamide

• ChemBase ID: 341402
• Molecular Formular: C23H27NO4
• Molecular Mass: 381.46478
• Monoisotopic Mass: 381.19400835
• SMILES: c1(C(CC(=O)NCC2(O)CCCCC2)c2ccccc2)cc2c(OCO2)cc1
• Canonical SMILES: O=C(CC(c1ccc2c(c1)OCO2)c1ccccc1)NCC1(O)CCCCC1
• InChI: InChI=1S/C23H27NO4/c25-22(24-15-23(26)11-5-2-6-12-23)14-19(17-7-3-1-4-8-17)18-9-10-20-21(13-18)28-16-27-20/h1,3-4,7-10,13,19,26H,2,5-6,11-12,14-16H2,(H,24,25)
• InChIKey: BZMNLAOGZIFNJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-N-[(1-hydroxycyclohexyl)methyl]-3-phenylpropanamide
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-N-[(1-hydroxycyclohexyl)methyl]-3-phenylpropanamide
• Synonyms: 3-(1,3-benzodioxol-5-yl)-N-[(1-hydroxycyclohexyl)methyl]-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.363858
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.54929
• LogD (pH = 7.4): 3.54929
• Log P: 3.54929
• Molar Refractivity: 106.2921 cm^3
• Polarizability: 41.895683 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.72
• LOG S: -5.0
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 6