3-[1-(5-chloro-4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)-N-(2-phenylethyl)formamido]propanamide

• ChemBase ID: 683615
• Molecular Formular: C19H22ClN3O3
• Molecular Mass: 375.84928
• Monoisotopic Mass: 375.13496926
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)N(CCC(=O)N)CCc1ccccc1
• Canonical SMILES: NC(=O)CCN(C(=O)c1c(=O)[nH]c(c(c1C)Cl)C)CCc1ccccc1
• InChI: InChI=1S/C19H22ClN3O3/c1-12-16(18(25)22-13(2)17(12)20)19(26)23(11-9-15(21)24)10-8-14-6-4-3-5-7-14/h3-7H,8-11H2,1-2H3,(H2,21,24)(H,22,25)
• InChIKey: SOWVSDCQSWHNRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(5-chloro-4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)-N-(2-phenylethyl)formamido]propanamide
• IUPAC Traditional name: 3-[1-(5-chloro-4,6-dimethyl-2-oxo-1H-pyridin-3-yl)-N-(2-phenylethyl)formamido]propanamide
• Synonyms: N-(3-amino-3-oxopropyl)-5-chloro-4,6-dimethyl-2-oxo-N-(2-phenylethyl)-1,2-dihydropyridine-3-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.672006
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1197064
• LogD (pH = 7.4): 1.117682
• Log P: 1.1197326
• Molar Refractivity: 102.5263 cm^3
• Polarizability: 38.545994 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.75
• LOG S: -2.58
• Polar Surface Area: 96.26 Å^2
• Rotatable Bonds: 7