N,N-diethyl-4-({[2-(1H-imidazol-4-yl)ethyl]carbamoyl}amino)-3-methylbenzamide

• ChemBase ID: 436236
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: C(=O)(c1cc(c(NC(=O)NCCc2nc[nH]c2)cc1)C)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1ccc(c(c1)C)NC(=O)NCCc1c[nH]cn1)CC
• InChI: InChI=1S/C18H25N5O2/c1-4-23(5-2)17(24)14-6-7-16(13(3)10-14)22-18(25)20-9-8-15-11-19-12-21-15/h6-7,10-12H,4-5,8-9H2,1-3H3,(H,19,21)(H2,20,22,25)
• InChIKey: SNWMLIUTXXSWHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-4-({[2-(1H-imidazol-4-yl)ethyl]carbamoyl}amino)-3-methylbenzamide
• IUPAC Traditional name: N,N-diethyl-4-({[2-(1H-imidazol-4-yl)ethyl]carbamoyl}amino)-3-methylbenzamide
• Synonyms: N,N-diethyl-4-[({[2-(1H-imidazol-4-yl)ethyl]amino}carbonyl)amino]-3-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.7989435
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.7615106
• LogD (pH = 7.4): 1.4985782
• Log P: 1.5506041
• Molar Refractivity: 99.6492 cm^3
• Polarizability: 36.566734 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.09
• LOG S: -2.63
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 7