2-chloro-4-({[2-(1H-imidazol-4-yl)ethyl]carbamoyl}amino)-N-propylbenzamide

• ChemBase ID: 400504
• Molecular Formular: C16H20ClN5O2
• Molecular Mass: 349.8153
• Monoisotopic Mass: 349.13055259
• SMILES: c1(c(cc(NC(=O)NCCc2nc[nH]c2)cc1)Cl)C(=O)NCCC
• Canonical SMILES: CCCNC(=O)c1ccc(cc1Cl)NC(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C16H20ClN5O2/c1-2-6-19-15(23)13-4-3-11(8-14(13)17)22-16(24)20-7-5-12-9-18-10-21-12/h3-4,8-10H,2,5-7H2,1H3,(H,18,21)(H,19,23)(H2,20,22,24)
• InChIKey: BOHIQRXZRCWLKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-({[2-(1H-imidazol-4-yl)ethyl]carbamoyl}amino)-N-propylbenzamide
• IUPAC Traditional name: 2-chloro-4-({[2-(1H-imidazol-4-yl)ethyl]carbamoyl}amino)-N-propylbenzamide
• Synonyms: 2-chloro-4-[({[2-(1H-imidazol-4-yl)ethyl]amino}carbonyl)amino]-N-propylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.555321
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 0.79417235
• LogD (pH = 7.4): 1.5312387
• Log P: 1.5832658
• Molar Refractivity: 94.2915 cm^3
• Polarizability: 34.89612 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: 1.7
• LOG S: -3.2
• Polar Surface Area: 98.91 Å^2
• Rotatable Bonds: 7