3-[2-({[2-(1H-imidazol-1-yl)propyl]carbamoyl}amino)phenyl]-N,N-dimethylpropanamide

• ChemBase ID: 646573
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: n1(cncc1)C(CNC(=O)Nc1c(CCC(=O)N(C)C)cccc1)C
• Canonical SMILES: O=C(Nc1ccccc1CCC(=O)N(C)C)NCC(n1cncc1)C
• InChI: InChI=1S/C18H25N5O2/c1-14(23-11-10-19-13-23)12-20-18(25)21-16-7-5-4-6-15(16)8-9-17(24)22(2)3/h4-7,10-11,13-14H,8-9,12H2,1-3H3,(H2,20,21,25)
• InChIKey: YYINDWSVHIGMJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-({[2-(1H-imidazol-1-yl)propyl]carbamoyl}amino)phenyl]-N,N-dimethylpropanamide
• IUPAC Traditional name: 3-[2-({[2-(imidazol-1-yl)propyl]carbamoyl}amino)phenyl]-N,N-dimethylpropanamide
• Synonyms: 3-{2-[({[2-(1H-imidazol-1-yl)propyl]amino}carbonyl)amino]phenyl}-N,N-dimethylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.280303
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.61880744
• LogD (pH = 7.4): 1.0833973
• Log P: 1.1473151
• Molar Refractivity: 98.3779 cm^3
• Polarizability: 36.85624 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.6
• LOG S: -2.22
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 7