N3-cycloheptyl-N5-[(2,3-dimethoxyphenyl)methyl]-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 836108
• Molecular Formular: C26H35N3O5
• Molecular Mass: 469.5732
• Monoisotopic Mass: 469.25767124
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCc1c(c(OC)ccc1)OC)C(=O)NC1CCCCCC1
• Canonical SMILES: COc1c(cccc1OC)CNC(=O)c1cn(cc(c1=O)C(=O)NC1CCCCCC1)C(C)C
• InChI: InChI=1S/C26H35N3O5/c1-17(2)29-15-20(25(31)27-14-18-10-9-13-22(33-3)24(18)34-4)23(30)21(16-29)26(32)28-19-11-7-5-6-8-12-19/h9-10,13,15-17,19H,5-8,11-12,14H2,1-4H3,(H,27,31)(H,28,32)
• InChIKey: CKVQIFUJFOCNCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-cycloheptyl-N5-[(2,3-dimethoxyphenyl)methyl]-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-cycloheptyl-N5-[(2,3-dimethoxyphenyl)methyl]-1-isopropyl-4-oxopyridine-3,5-dicarboxamide
• Synonyms: N-cycloheptyl-N'-(2,3-dimethoxybenzyl)-1-isopropyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6259165
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.091105
• LogD (pH = 7.4): 3.0911055
• Log P: 3.0911055
• Molar Refractivity: 130.8191 cm^3
• Polarizability: 50.212055 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.38
• LOG S: -6.35
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 5