N'-(2-fluoro-5-methylphenyl)-N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]butanediamide

• ChemBase ID: 817469
• Molecular Formular: C18H23FN4O3
• Molecular Mass: 362.3986232
• Monoisotopic Mass: 362.17541884
• SMILES: c1(n(ccn1)C)CN(C(=O)CCC(=O)Nc1c(ccc(c1)C)F)CCO
• Canonical SMILES: OCCN(C(=O)CCC(=O)Nc1cc(C)ccc1F)Cc1nccn1C
• InChI: InChI=1S/C18H23FN4O3/c1-13-3-4-14(19)15(11-13)21-17(25)5-6-18(26)23(9-10-24)12-16-20-7-8-22(16)2/h3-4,7-8,11,24H,5-6,9-10,12H2,1-2H3,(H,21,25)
• InChIKey: NTORTPQCUXBNDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(2-fluoro-5-methylphenyl)-N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]butanediamide
• IUPAC Traditional name: N'-(2-fluoro-5-methylphenyl)-N-(2-hydroxyethyl)-N-[(1-methylimidazol-2-yl)methyl]succinamide
• Synonyms: N'-(2-fluoro-5-methylphenyl)-N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.958584
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.003608007
• LogD (pH = 7.4): 0.5274145
• Log P: 0.5450954
• Molar Refractivity: 96.7709 cm^3
• Polarizability: 35.918262 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.49
• LOG S: -2.26
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 8