1-[2-(3-chlorophenyl)ethyl]-2-(methoxymethyl)-N,6-dimethyl-4-oxo-N-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 554731
• Molecular Formular: C25H28ClN3O3
• Molecular Mass: 453.96112
• Monoisotopic Mass: 453.18191945
• SMILES: c1(c(n(c(cc1=O)C)CCc1cc(Cl)ccc1)COC)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: COCc1n(CCc2cccc(c2)Cl)c(C)cc(=O)c1C(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C25H28ClN3O3/c1-18-15-23(30)24(25(31)28(2)13-11-21-9-4-5-12-27-21)22(17-32-3)29(18)14-10-19-7-6-8-20(26)16-19/h4-9,12,15-16H,10-11,13-14,17H2,1-3H3
• InChIKey: RNYHDVBFSPWHAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2833052
• LogD (pH = 7.4): 3.326694
• Log P: 3.3272784
• Molar Refractivity: 129.3394 cm^3
• Polarizability: 48.492016 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.06
• LOG S: -5.15
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 8