N'-(prop-2-en-1-yl)-N'-(pyridin-4-ylmethyl)-N-(2,4,6-trimethylphenyl)butanediamide

• ChemBase ID: 821123
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: c1(NC(=O)CCC(=O)N(Cc2ccncc2)CC=C)c(cc(cc1C)C)C
• Canonical SMILES: C=CCN(C(=O)CCC(=O)Nc1c(C)cc(cc1C)C)Cc1ccncc1
• InChI: InChI=1S/C22H27N3O2/c1-5-12-25(15-19-8-10-23-11-9-19)21(27)7-6-20(26)24-22-17(3)13-16(2)14-18(22)4/h5,8-11,13-14H,1,6-7,12,15H2,2-4H3,(H,24,26)
• InChIKey: KAHAXCLWDMKXHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(prop-2-en-1-yl)-N'-(pyridin-4-ylmethyl)-N-(2,4,6-trimethylphenyl)butanediamide
• IUPAC Traditional name: N'-(prop-2-en-1-yl)-N'-(pyridin-4-ylmethyl)-N-(2,4,6-trimethylphenyl)succinamide
• Synonyms: N-allyl-N'-mesityl-N-(pyridin-4-ylmethyl)succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.908433
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3449426
• LogD (pH = 7.4): 3.4529235
• Log P: 3.454543
• Molar Refractivity: 110.1719 cm^3
• Polarizability: 41.212315 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.08
• LOG S: -2.34
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 8