N-(2,4-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-4-[(2-propyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]benzamide

• ChemBase ID: 482456
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: c1(NC(=O)c2ccc(CN3C(C=CC3)CCC)cc2)c([nH]c(=O)cc1C)C
• Canonical SMILES: CCCC1C=CCN1Cc1ccc(cc1)C(=O)Nc1c(C)cc(=O)[nH]c1C
• InChI: InChI=1S/C22H27N3O2/c1-4-6-19-7-5-12-25(19)14-17-8-10-18(11-9-17)22(27)24-21-15(2)13-20(26)23-16(21)3/h5,7-11,13,19H,4,6,12,14H2,1-3H3,(H,23,26)(H,24,27)
• InChIKey: MJZYJAGUMCKQLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-4-[(2-propyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]benzamide
• IUPAC Traditional name: N-(2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-4-[(2-propyl-2,5-dihydropyrrol-1-yl)methyl]benzamide
• Synonyms: N-(2,4-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-4-[(2-propyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.044638
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.40061417
• LogD (pH = 7.4): 1.2107917
• Log P: 2.779876
• Molar Refractivity: 112.2466 cm^3
• Polarizability: 41.335083 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.85
• LOG S: -3.45
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 6