2-[1-(5,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)-N-[(2-methoxyphenyl)methyl]formamido]acetic acid

• ChemBase ID: 783047
• Molecular Formular: C18H20N2O5
• Molecular Mass: 344.3618
• Monoisotopic Mass: 344.13722175
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N(Cc1c(OC)cccc1)CC(=O)O
• Canonical SMILES: COc1ccccc1CN(C(=O)c1cc(C)c([nH]c1=O)C)CC(=O)O
• InChI: InChI=1S/C18H20N2O5/c1-11-8-14(17(23)19-12(11)2)18(24)20(10-16(21)22)9-13-6-4-5-7-15(13)25-3/h4-8H,9-10H2,1-3H3,(H,19,23)(H,21,22)
• InChIKey: TWPQQFAIWLIBQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(5,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)-N-[(2-methoxyphenyl)methyl]formamido]acetic acid
• IUPAC Traditional name: [1-(5,6-dimethyl-2-oxo-1H-pyridin-3-yl)-N-[(2-methoxyphenyl)methyl]formamido]acetic acid
• Synonyms: N-[(5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-N-(2-methoxybenzyl)glycine

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8019066
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9656279
• LogD (pH = 7.4): -2.5268712
• Log P: 0.73473364
• Molar Refractivity: 92.9967 cm^3
• Polarizability: 34.866596 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.09
• LOG S: -2.64
• Polar Surface Area: 99.7 Å^2
• Rotatable Bonds: 6