cyclopentyl 4-({[2-(pyridin-3-yl)ethyl]carbamoyl}amino)benzoate

• ChemBase ID: 475855
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: C(=O)(OC1CCCC1)c1ccc(NC(=O)NCCc2cnccc2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)OC1CCCC1)NCCc1cccnc1
• InChI: InChI=1S/C20H23N3O3/c24-19(26-18-5-1-2-6-18)16-7-9-17(10-8-16)23-20(25)22-13-11-15-4-3-12-21-14-15/h3-4,7-10,12,14,18H,1-2,5-6,11,13H2,(H2,22,23,25)
• InChIKey: AQDSNPQTAMWLFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclopentyl 4-({[2-(pyridin-3-yl)ethyl]carbamoyl}amino)benzoate
• IUPAC Traditional name: cyclopentyl 4-({[2-(pyridin-3-yl)ethyl]carbamoyl}amino)benzoate
• Synonyms: cyclopentyl 4-({[(2-pyridin-3-ylethyl)amino]carbonyl}amino)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.790943
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1638367
• LogD (pH = 7.4): 3.2534204
• Log P: 3.2547274
• Molar Refractivity: 100.1436 cm^3
• Polarizability: 37.938705 Å^3
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.71
• LOG S: -3.65
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 7