cyclopentyl 4-({[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)carbamoyl}amino)benzoate

• ChemBase ID: 420312
• Molecular Formular: C20H25N3O4
• Molecular Mass: 371.4302
• Monoisotopic Mass: 371.1845063
• SMILES: c1(CN(C(=O)Nc2ccc(C(=O)OC3CCCC3)cc2)C)c(onc1C)C
• Canonical SMILES: CN(C(=O)Nc1ccc(cc1)C(=O)OC1CCCC1)Cc1c(C)noc1C
• InChI: InChI=1S/C20H25N3O4/c1-13-18(14(2)27-22-13)12-23(3)20(25)21-16-10-8-15(9-11-16)19(24)26-17-6-4-5-7-17/h8-11,17H,4-7,12H2,1-3H3,(H,21,25)
• InChIKey: OJNMUVIVSFXMPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclopentyl 4-({[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)carbamoyl}amino)benzoate
• IUPAC Traditional name: cyclopentyl 4-({[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)carbamoyl}amino)benzoate
• Synonyms: cyclopentyl 4-({[[(3,5-dimethylisoxazol-4-yl)methyl](methyl)amino]carbonyl}amino)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.639346
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.102849
• LogD (pH = 7.4): 3.1028888
• Log P: 3.1028917
• Molar Refractivity: 103.6254 cm^3
• Polarizability: 38.378407 Å^3
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.76
• LOG S: -4.26
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 6