N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 566753
• Molecular Formular: C21H24N2O4
• Molecular Mass: 368.42626
• Monoisotopic Mass: 368.17360726
• SMILES: c1(C(=O)N(Cc2cc3c(OCO3)cc2)C2CCCC2)c(=O)[nH]c(cc1C)C
• Canonical SMILES: Cc1cc(C)[nH]c(=O)c1C(=O)N(C1CCCC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H24N2O4/c1-13-9-14(2)22-20(24)19(13)21(25)23(16-5-3-4-6-16)11-15-7-8-17-18(10-15)27-12-26-17/h7-10,16H,3-6,11-12H2,1-2H3,(H,22,24)
• InChIKey: BJOGHGFEZKNPIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.033793
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3923547
• LogD (pH = 7.4): 2.3922675
• Log P: 2.3923569
• Molar Refractivity: 102.629 cm^3
• Polarizability: 39.05865 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.65
• LOG S: -4.15
• Polar Surface Area: 71.63 Å^2
• Rotatable Bonds: 4