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

• ChemBase ID: 492976
• Molecular Formular: C17H22ClN5O2
• Molecular Mass: 363.84188
• Monoisotopic Mass: 363.14620265
• SMILES: C(=O)(Nc1cc(C(=O)NC)ccc1Cl)N(Cc1n(ccn1)C)CCC
• Canonical SMILES: CCCN(C(=O)Nc1cc(ccc1Cl)C(=O)NC)Cc1nccn1C
• InChI: InChI=1S/C17H22ClN5O2/c1-4-8-23(11-15-20-7-9-22(15)3)17(25)21-14-10-12(16(24)19-2)5-6-13(14)18/h5-7,9-10H,4,8,11H2,1-3H3,(H,19,24)(H,21,25)
• InChIKey: PRJCSFXEYQQQSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.876573
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2371649
• LogD (pH = 7.4): 1.7676575
• Log P: 1.7852998
• Molar Refractivity: 99.2347 cm^3
• Polarizability: 36.64742 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.5
• LOG S: -3.13
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6