1-[2-(2-methoxyphenyl)ethyl]-2,6-dimethyl-4-oxo-N-[phenyl(pyridin-4-yl)methyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 695842
• Molecular Formular: C29H29N3O3
• Molecular Mass: 467.55886
• Monoisotopic Mass: 467.2208918
• SMILES: c1(c(n(c(cc1=O)C)CCc1c(OC)cccc1)C)C(=O)NC(c1ccncc1)c1ccccc1
• Canonical SMILES: COc1ccccc1CCn1c(C)cc(=O)c(c1C)C(=O)NC(c1ccncc1)c1ccccc1
• InChI: InChI=1S/C29H29N3O3/c1-20-19-25(33)27(21(2)32(20)18-15-22-9-7-8-12-26(22)35-3)29(34)31-28(23-10-5-4-6-11-23)24-13-16-30-17-14-24/h4-14,16-17,19,28H,15,18H2,1-3H3,(H,31,34)
• InChIKey: SYJOENMCZIHRMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-methoxyphenyl)ethyl]-2,6-dimethyl-4-oxo-N-[phenyl(pyridin-4-yl)methyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 1-[2-(2-methoxyphenyl)ethyl]-2,6-dimethyl-4-oxo-N-[phenyl(pyridin-4-yl)methyl]pyridine-3-carboxamide
• Synonyms: 1-[2-(2-methoxyphenyl)ethyl]-2,6-dimethyl-4-oxo-N-[phenyl(4-pyridinyl)methyl]-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.65746
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.1051435
• LogD (pH = 7.4): 4.209861
• Log P: 4.2114253
• Molar Refractivity: 139.9118 cm^3
• Polarizability: 52.52119 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.87
• LOG S: -6.53
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 7