2-chloro-N,N-dimethyl-4-({methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]carbamoyl}amino)benzamide

• ChemBase ID: 685874
• Molecular Formular: C18H24ClN5O2
• Molecular Mass: 377.86846
• Monoisotopic Mass: 377.16185271
• SMILES: c1(C(=O)N(C)C)c(cc(NC(=O)N(CCCc2n(ccn2)C)C)cc1)Cl
• Canonical SMILES: O=C(N(CCCc1nccn1C)C)Nc1ccc(c(c1)Cl)C(=O)N(C)C
• InChI: InChI=1S/C18H24ClN5O2/c1-22(2)17(25)14-8-7-13(12-15(14)19)21-18(26)24(4)10-5-6-16-20-9-11-23(16)3/h7-9,11-12H,5-6,10H2,1-4H3,(H,21,26)
• InChIKey: HVUHVQBKODMBPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N,N-dimethyl-4-({methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]carbamoyl}amino)benzamide
• IUPAC Traditional name: 2-chloro-N,N-dimethyl-4-({methyl[3-(1-methylimidazol-2-yl)propyl]carbamoyl}amino)benzamide
• Synonyms: 2-chloro-N,N-dimethyl-4-[({methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]amino}carbonyl)amino]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.646136
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9217577
• LogD (pH = 7.4): 1.6167659
• Log P: 1.6553195
• Molar Refractivity: 104.3132 cm^3
• Polarizability: 38.48249 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.34
• LOG S: -3.1
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 6