N-[2-(cyclohex-1-en-1-yl)ethyl]-2-cyclopropyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 329625
• Molecular Formular: C28H36N2O4
• Molecular Mass: 464.59644
• Monoisotopic Mass: 464.26750764
• SMILES: c1(c(c(=O)cc(n1CCc1cc(c(cc1)OC)OC)C)C(=O)NCCC1=CCCCC1)C1CC1
• Canonical SMILES: COc1cc(ccc1OC)CCn1c(C)cc(=O)c(c1C1CC1)C(=O)NCCC1=CCCCC1
• InChI: InChI=1S/C28H36N2O4/c1-19-17-23(31)26(28(32)29-15-13-20-7-5-4-6-8-20)27(22-10-11-22)30(19)16-14-21-9-12-24(33-2)25(18-21)34-3/h7,9,12,17-18,22H,4-6,8,10-11,13-16H2,1-3H3,(H,29,32)
• InChIKey: RCWRQYBOKWDRNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-cyclopropyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-cyclopropyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-4-oxopyridine-3-carboxamide
• Synonyms: N-[2-(1-cyclohexen-1-yl)ethyl]-2-cyclopropyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.242766
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.261801
• LogD (pH = 7.4): 4.2618012
• Log P: 4.2618012
• Molar Refractivity: 138.1029 cm^3
• Polarizability: 51.62458 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.62
• LOG S: -6.54
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 8