N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-(methoxymethyl)-6-methyl-1-(naphthalen-1-ylmethyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 644006
• Molecular Formular: C29H28N4O3
• Molecular Mass: 480.55762
• Monoisotopic Mass: 480.21614078
• SMILES: c1(c(n(c(cc1=O)C)Cc1c2c(ccc1)cccc2)COC)C(=O)NCCc1nc2c([nH]1)cccc2
• Canonical SMILES: COCc1c(C(=O)NCCc2nc3c([nH]2)cccc3)c(=O)cc(n1Cc1cccc2c1cccc2)C
• InChI: InChI=1S/C29H28N4O3/c1-19-16-26(34)28(29(35)30-15-14-27-31-23-12-5-6-13-24(23)32-27)25(18-36-2)33(19)17-21-10-7-9-20-8-3-4-11-22(20)21/h3-13,16H,14-15,17-18H2,1-2H3,(H,30,35)(H,31,32)
• InChIKey: UYIIHDOADIUMLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-(methoxymethyl)-6-methyl-1-(naphthalen-1-ylmethyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-(methoxymethyl)-6-methyl-1-(naphthalen-1-ylmethyl)-4-oxopyridine-3-carboxamide
• Synonyms: N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(methoxymethyl)-6-methyl-1-(1-naphthylmethyl)-4-oxo-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.805671
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.469292
• LogD (pH = 7.4): 3.6921527
• Log P: 3.6959984
• Molar Refractivity: 142.2497 cm^3
• Polarizability: 55.779045 Å^3
• Polar Surface Area: 87.32 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: 2.34
• LOG S: -7.53
• Polar Surface Area: 89.01 Å^2
• Rotatable Bonds: 7