propan-2-yl 4-chloro-3-({[1-(4-methyl-1H-imidazol-2-yl)propyl]carbamoyl}amino)benzoate

• ChemBase ID: 355298
• Molecular Formular: C18H23ClN4O3
• Molecular Mass: 378.85322
• Monoisotopic Mass: 378.1458683
• SMILES: n1c([nH]cc1C)C(NC(=O)Nc1cc(C(=O)OC(C)C)ccc1Cl)CC
• Canonical SMILES: CCC(c1[nH]cc(n1)C)NC(=O)Nc1cc(ccc1Cl)C(=O)OC(C)C
• InChI: InChI=1S/C18H23ClN4O3/c1-5-14(16-20-9-11(4)21-16)22-18(25)23-15-8-12(6-7-13(15)19)17(24)26-10(2)3/h6-10,14H,5H2,1-4H3,(H,20,21)(H2,22,23,25)
• InChIKey: JKSHXDSIPZJMQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 4-chloro-3-({[1-(4-methyl-1H-imidazol-2-yl)propyl]carbamoyl}amino)benzoate
• IUPAC Traditional name: isopropyl 4-chloro-3-({[1-(4-methyl-1H-imidazol-2-yl)propyl]carbamoyl}amino)benzoate
• Synonyms: isopropyl 4-chloro-3-[({[1-(4-methyl-1H-imidazol-2-yl)propyl]amino}carbonyl)amino]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.952974
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.804121
• LogD (pH = 7.4): 3.367445
• Log P: 3.3838177
• Molar Refractivity: 100.9957 cm^3
• Polarizability: 38.24156 Å^3
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.69
• LOG S: -5.11
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 7