1,6-dimethyl-2-oxo-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 832839
• Molecular Formular: C20H24N2O2
• Molecular Mass: 324.41676
• Monoisotopic Mass: 324.18377802
• SMILES: c1(c(=O)n(c(cc1)C)C)C(=O)NC(c1cc2c(cc1)CCCC2)C
• Canonical SMILES: CC(c1ccc2c(c1)CCCC2)NC(=O)c1ccc(n(c1=O)C)C
• InChI: InChI=1S/C20H24N2O2/c1-13-8-11-18(20(24)22(13)3)19(23)21-14(2)16-10-9-15-6-4-5-7-17(15)12-16/h8-12,14H,4-7H2,1-3H3,(H,21,23)
• InChIKey: LTCRHOVQIUWLEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-dimethyl-2-oxo-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 1,6-dimethyl-2-oxo-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]pyridine-3-carboxamide
• Synonyms: 1,6-dimethyl-2-oxo-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.33671
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0398893
• LogD (pH = 7.4): 3.0398896
• Log P: 3.0398896
• Molar Refractivity: 98.0679 cm^3
• Polarizability: 36.42708 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.16
• LOG S: -4.26
• Polar Surface Area: 51.1 Å^2
• Rotatable Bonds: 3