cyclopentyl 4-[({[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}carbamoyl)amino]benzoate

• ChemBase ID: 591366
• Molecular Formular: C19H24N4O3S
• Molecular Mass: 388.48386
• Monoisotopic Mass: 388.15691165
• SMILES: c1(nc(cs1)CNC(=O)Nc1ccc(C(=O)OC2CCCC2)cc1)N(C)C
• Canonical SMILES: CN(c1scc(n1)CNC(=O)Nc1ccc(cc1)C(=O)OC1CCCC1)C
• InChI: InChI=1S/C19H24N4O3S/c1-23(2)19-22-15(12-27-19)11-20-18(25)21-14-9-7-13(8-10-14)17(24)26-16-5-3-4-6-16/h7-10,12,16H,3-6,11H2,1-2H3,(H2,20,21,25)
• InChIKey: JZZKYAXXBNLORX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclopentyl 4-[({[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}carbamoyl)amino]benzoate
• IUPAC Traditional name: cyclopentyl 4-[({[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}carbamoyl)amino]benzoate
• Synonyms: cyclopentyl 4-{[({[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}amino)carbonyl]amino}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.755942
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.7158842
• LogD (pH = 7.4): 3.7162902
• Log P: 3.7162971
• Molar Refractivity: 106.1336 cm^3
• Polarizability: 39.63056 Å^3
• Polar Surface Area: 83.56 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: 3.11
• LOG S: -4.69
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 7