N-{2-[(2-chlorophenyl)formamido]ethyl}-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide

• ChemBase ID: 723492
• Molecular Formular: C18H23ClN4O2
• Molecular Mass: 362.85382
• Monoisotopic Mass: 362.15095368
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCCNC(=O)c1c(Cl)cccc1)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)NCCNC(=O)c1ccccc1Cl
• InChI: InChI=1S/C18H23ClN4O2/c1-12(2)16-20-10-11-23(16)13(3)17(24)21-8-9-22-18(25)14-6-4-5-7-15(14)19/h4-7,10-13H,8-9H2,1-3H3,(H,21,24)(H,22,25)
• InChIKey: CYVPVWHTTZYWQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(2-chlorophenyl)formamido]ethyl}-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC Traditional name: N-{2-[(2-chlorophenyl)formamido]ethyl}-2-(2-isopropylimidazol-1-yl)propanamide
• Synonyms: 2-chloro-N-(2-{[2-(2-isopropyl-1H-imidazol-1-yl)propanoyl]amino}ethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.538849
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4379009
• LogD (pH = 7.4): 2.255976
• Log P: 2.3886015
• Molar Refractivity: 97.7179 cm^3
• Polarizability: 37.344368 Å^3
• Polar Surface Area: 76.02 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: 1.09
• LOG S: -2.78
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 7