N-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-[(2-methylphenyl)methyl]-4-oxo-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 349720
• Molecular Formular: C29H29N3O3
• Molecular Mass: 467.55886
• Monoisotopic Mass: 467.2208918
• SMILES: c1(c(c(=O)cc(n1Cc1ncccc1)C)C(=O)NCCc1ccc(cc1)O)Cc1c(C)cccc1
• Canonical SMILES: Oc1ccc(cc1)CCNC(=O)c1c(=O)cc(n(c1Cc1ccccc1C)Cc1ccccn1)C
• InChI: InChI=1S/C29H29N3O3/c1-20-7-3-4-8-23(20)18-26-28(29(35)31-16-14-22-10-12-25(33)13-11-22)27(34)17-21(2)32(26)19-24-9-5-6-15-30-24/h3-13,15,17,33H,14,16,18-19H2,1-2H3,(H,31,35)
• InChIKey: CHBRUHSNQHJJPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-[(2-methylphenyl)methyl]-4-oxo-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-[(2-methylphenyl)methyl]-4-oxo-1-(pyridin-2-ylmethyl)pyridine-3-carboxamide
• Synonyms: N-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-(2-methylbenzyl)-4-oxo-1-(2-pyridinylmethyl)-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.504588
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.5150995
• LogD (pH = 7.4): 4.5289073
• Log P: 4.5325108
• Molar Refractivity: 140.2847 cm^3
• Polarizability: 52.45127 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.55
• LOG S: -8.02
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 8