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

• ChemBase ID: 644594
• Molecular Formular: C26H34N4O3
• Molecular Mass: 450.57316
• Monoisotopic Mass: 450.26309097
• SMILES: c1(c(n(c(cc1=O)C)CCCOC)CC1CCCC1)C(=O)NCCc1nc2c([nH]1)cccc2
• Canonical SMILES: COCCCn1c(C)cc(=O)c(c1CC1CCCC1)C(=O)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C26H34N4O3/c1-18-16-23(31)25(22(17-19-8-3-4-9-19)30(18)14-7-15-33-2)26(32)27-13-12-24-28-20-10-5-6-11-21(20)29-24/h5-6,10-11,16,19H,3-4,7-9,12-15,17H2,1-2H3,(H,27,32)(H,28,29)
• InChIKey: FRBQJSVAKGLUNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.805694
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8516312
• LogD (pH = 7.4): 3.074492
• Log P: 3.078338
• Molar Refractivity: 131.8743 cm^3
• Polarizability: 50.8036 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.49
• LOG S: -6.09
• Polar Surface Area: 89.01 Å^2
• Rotatable Bonds: 9