6-methyl-2-(4-methylphenoxymethyl)-1-[2-(morpholin-4-yl)ethyl]-4-oxo-N,N-bis(prop-2-en-1-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 553269
• Molecular Formular: C27H35N3O4
• Molecular Mass: 465.5845
• Monoisotopic Mass: 465.26275662
• SMILES: c1(c(n(c(cc1=O)C)CCN1CCOCC1)COc1ccc(cc1)C)C(=O)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)c1c(=O)cc(n(c1COc1ccc(cc1)C)CCN1CCOCC1)C)CC=C
• InChI: InChI=1S/C27H35N3O4/c1-5-11-29(12-6-2)27(32)26-24(20-34-23-9-7-21(3)8-10-23)30(22(4)19-25(26)31)14-13-28-15-17-33-18-16-28/h5-10,19H,1-2,11-18,20H2,3-4H3
• InChIKey: BEMFEFUJHQGUER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-(4-methylphenoxymethyl)-1-[2-(morpholin-4-yl)ethyl]-4-oxo-N,N-bis(prop-2-en-1-yl)-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 6-methyl-2-(4-methylphenoxymethyl)-1-[2-(morpholin-4-yl)ethyl]-4-oxo-N,N-bis(prop-2-en-1-yl)pyridine-3-carboxamide
• Synonyms: N,N-diallyl-6-methyl-2-[(4-methylphenoxy)methyl]-1-[2-(4-morpholinyl)ethyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.7825987
• LogD (pH = 7.4): 3.3373258
• Log P: 3.3519044
• Molar Refractivity: 138.503 cm^3
• Polarizability: 51.81371 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.59
• LOG S: -2.54
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 11