3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-[2-(N-methylmethanesulfonamido)ethyl]propanamide

• ChemBase ID: 374166
• Molecular Formular: C13H21N3O4S
• Molecular Mass: 315.38854
• Monoisotopic Mass: 315.12527717
• SMILES: S(=O)(=O)(N(CCNC(=O)CCn1c(=O)cccc1C)C)C
• Canonical SMILES: O=C(CCn1c(C)cccc1=O)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C13H21N3O4S/c1-11-5-4-6-13(18)16(11)9-7-12(17)14-8-10-15(2)21(3,19)20/h4-6H,7-10H2,1-3H3,(H,14,17)
• InChIKey: UVBYPTAISLCWCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-[2-(N-methylmethanesulfonamido)ethyl]propanamide
• IUPAC Traditional name: 3-(2-methyl-6-oxopyridin-1-yl)-N-[2-(N-methylmethanesulfonamido)ethyl]propanamide
• Synonyms: N-{2-[methyl(methylsulfonyl)amino]ethyl}-3-(6-methyl-2-oxopyridin-1(2H)-yl)propanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 88.48 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: -0.64
• LOG S: -2.26

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.3651285
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6850822
• LogD (pH = 7.4): -1.6850822
• Log P: -1.6850822
• Molar Refractivity: 82.1553 cm^3
• Polarizability: 31.276846 Å^3
• Polar Surface Area: 86.79 Å^2