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

• ChemBase ID: 671593
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: c1(n(ccn1)CCCNC(=O)Nc1ccc(C(=O)OC)cc1)C(C)C
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C18H24N4O3/c1-13(2)16-19-10-12-22(16)11-4-9-20-18(24)21-15-7-5-14(6-8-15)17(23)25-3/h5-8,10,12-13H,4,9,11H2,1-3H3,(H2,20,21,24)
• InChIKey: RMNWIRAIRKZWNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.794698
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.466563
• LogD (pH = 7.4): 2.2798645
• Log P: 2.4380372
• Molar Refractivity: 96.9677 cm^3
• Polarizability: 36.317333 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.58
• LOG S: -3.92
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 8