5-methoxy-2-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]-1,4-dihydropyridin-4-one

• ChemBase ID: 754250
• Molecular Formular: C18H20N2O3
• Molecular Mass: 312.363
• Monoisotopic Mass: 312.14739251
• SMILES: N1(C(=O)c2cc(=O)c(c[nH]2)OC)C(c2c(C)cccc2)CCC1
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)N1CCCC1c1ccccc1C
• InChI: InChI=1S/C18H20N2O3/c1-12-6-3-4-7-13(12)15-8-5-9-20(15)18(22)14-10-16(21)17(23-2)11-19-14/h3-4,6-7,10-11,15H,5,8-9H2,1-2H3,(H,19,21)
• InChIKey: FLMRUPBDJCKOEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 5-methoxy-2-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]-1H-pyridin-4-one
• Synonyms: 5-methoxy-2-{[2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}pyridin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.233973
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.111173
• LogD (pH = 7.4): 2.1052341
• Log P: 2.1112497
• Molar Refractivity: 90.1209 cm^3
• Polarizability: 33.518887 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.64
• LOG S: -2.02
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 3