N'-(3-ethylphenyl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]butanediamide

• ChemBase ID: 666815
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: n1c([nH]cc1C)CN(C(=O)CCC(=O)Nc1cc(ccc1)CC)C
• Canonical SMILES: CCc1cccc(c1)NC(=O)CCC(=O)N(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C18H24N4O2/c1-4-14-6-5-7-15(10-14)21-17(23)8-9-18(24)22(3)12-16-19-11-13(2)20-16/h5-7,10-11H,4,8-9,12H2,1-3H3,(H,19,20)(H,21,23)
• InChIKey: CEOUYOWHVGQNCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(3-ethylphenyl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]butanediamide
• IUPAC Traditional name: N'-(3-ethylphenyl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]succinamide
• Synonyms: N'-(3-ethylphenyl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]succinamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.781255
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8162726
• LogD (pH = 7.4): 1.4255422
• Log P: 1.4447582
• Molar Refractivity: 94.558 cm^3
• Polarizability: 35.56374 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 2
• Log P: 1.73
• LOG S: -3.07