2-[2-(2-methoxyphenyl)pyrrolidine-1-carbonyl]-6-methyl-4H-pyran-4-one

• ChemBase ID: 530300
• Molecular Formular: C18H19NO4
• Molecular Mass: 313.34776
• Monoisotopic Mass: 313.13140809
• SMILES: N1(C(=O)c2cc(=O)cc(o2)C)C(c2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1C1CCCN1C(=O)c1cc(=O)cc(o1)C
• InChI: InChI=1S/C18H19NO4/c1-12-10-13(20)11-17(23-12)18(21)19-9-5-7-15(19)14-6-3-4-8-16(14)22-2/h3-4,6,8,10-11,15H,5,7,9H2,1-2H3
• InChIKey: YFGZWHHSLUEXTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-methoxyphenyl)pyrrolidine-1-carbonyl]-6-methyl-4H-pyran-4-one
• IUPAC Traditional name: 2-[2-(2-methoxyphenyl)pyrrolidine-1-carbonyl]-6-methylpyran-4-one
• Synonyms: 2-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]carbonyl}-6-methyl-4H-pyran-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0936544
• LogD (pH = 7.4): 2.0936546
• Log P: 2.0936546
• Molar Refractivity: 88.9625 cm^3
• Polarizability: 33.141064 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.33
• LOG S: -2.62
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 3