2-chloro-N-ethyl-5-({[3-(1H-imidazol-2-yl)propyl]carbamoyl}amino)benzamide

• ChemBase ID: 426262
• Molecular Formular: C16H20ClN5O2
• Molecular Mass: 349.8153
• Monoisotopic Mass: 349.13055259
• SMILES: c1(C(=O)NCC)c(ccc(NC(=O)NCCCc2ncc[nH]2)c1)Cl
• Canonical SMILES: CCNC(=O)c1cc(ccc1Cl)NC(=O)NCCCc1ncc[nH]1
• InChI: InChI=1S/C16H20ClN5O2/c1-2-18-15(23)12-10-11(5-6-13(12)17)22-16(24)21-7-3-4-14-19-8-9-20-14/h5-6,8-10H,2-4,7H2,1H3,(H,18,23)(H,19,20)(H2,21,22,24)
• InChIKey: CNBKHCROGQBHGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-ethyl-5-({[3-(1H-imidazol-2-yl)propyl]carbamoyl}amino)benzamide
• IUPAC Traditional name: 2-chloro-N-ethyl-5-({[3-(1H-imidazol-2-yl)propyl]carbamoyl}amino)benzamide
• Synonyms: 2-chloro-N-ethyl-5-[({[3-(1H-imidazol-2-yl)propyl]amino}carbonyl)amino]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.677877
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 0.5391784
• LogD (pH = 7.4): 1.287816
• Log P: 1.3410991
• Molar Refractivity: 94.3717 cm^3
• Polarizability: 34.893303 Å^3
• Polar Surface Area: 98.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 1.1
• LOG S: -2.69
• Polar Surface Area: 98.91 Å^2
• Rotatable Bonds: 7