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

• ChemBase ID: 655625
• Molecular Formular: C17H23N5O2
• Molecular Mass: 329.39682
• Monoisotopic Mass: 329.185175
• SMILES: n1(cncc1)C(CNC(=O)Nc1cc(NC(=O)CCC)ccc1)C
• Canonical SMILES: CCCC(=O)Nc1cccc(c1)NC(=O)NCC(n1cncc1)C
• InChI: InChI=1S/C17H23N5O2/c1-3-5-16(23)20-14-6-4-7-15(10-14)21-17(24)19-11-13(2)22-9-8-18-12-22/h4,6-10,12-13H,3,5,11H2,1-2H3,(H,20,23)(H2,19,21,24)
• InChIKey: OTDLXNDKKAIRQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.1908045
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.2788959
• LogD (pH = 7.4): 1.7434856
• Log P: 1.8074036
• Molar Refractivity: 94.9446 cm^3
• Polarizability: 35.007767 Å^3
• Polar Surface Area: 88.05 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: 1.82
• LOG S: -3.16
• Polar Surface Area: 88.05 Å^2
• Rotatable Bonds: 7