3-cyclopentaneamido-4-methyl-N-[2-(pyridin-3-yloxy)propyl]benzamide

• ChemBase ID: 504333
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: C(=O)(Nc1cc(C(=O)NCC(Oc2cnccc2)C)ccc1C)C1CCCC1
• Canonical SMILES: CC(Oc1cccnc1)CNC(=O)c1ccc(c(c1)NC(=O)C1CCCC1)C
• InChI: InChI=1S/C22H27N3O3/c1-15-9-10-18(12-20(15)25-22(27)17-6-3-4-7-17)21(26)24-13-16(2)28-19-8-5-11-23-14-19/h5,8-12,14,16-17H,3-4,6-7,13H2,1-2H3,(H,24,26)(H,25,27)
• InChIKey: QNZRKYPRIWGXMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopentaneamido-4-methyl-N-[2-(pyridin-3-yloxy)propyl]benzamide
• IUPAC Traditional name: 3-cyclopentaneamido-4-methyl-N-[2-(pyridin-3-yloxy)propyl]benzamide
• Synonyms: 3-[(cyclopentylcarbonyl)amino]-4-methyl-N-[2-(pyridin-3-yloxy)propyl]benzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 2
• Log P: 2.81
• LOG S: -4.38

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.76205
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2427578
• LogD (pH = 7.4): 3.3096383
• Log P: 3.3105798
• Molar Refractivity: 109.3526 cm^3
• Polarizability: 41.34222 Å^3
• Polar Surface Area: 80.32 Å^2