N-(2H-1,3-benzodioxol-5-ylmethyl)-6-{[(butan-2-yl)(methyl)amino]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 790589
• Molecular Formular: C20H25N3O4
• Molecular Mass: 371.4302
• Monoisotopic Mass: 371.1845063
• SMILES: c1(c(=O)[nH]c(cc1)CN(C(CC)C)C)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: CCC(N(Cc1ccc(c(=O)[nH]1)C(=O)NCc1ccc2c(c1)OCO2)C)C
• InChI: InChI=1S/C20H25N3O4/c1-4-13(2)23(3)11-15-6-7-16(20(25)22-15)19(24)21-10-14-5-8-17-18(9-14)27-12-26-17/h5-9,13H,4,10-12H2,1-3H3,(H,21,24)(H,22,25)
• InChIKey: BFVBRKIEYOVSTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-6-{[(butan-2-yl)(methyl)amino]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-6-{[methyl(sec-butyl)amino]methyl}-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-6-{[sec-butyl(methyl)amino]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.199185
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.467278
• LogD (pH = 7.4): 0.2482676
• Log P: 1.3292401
• Molar Refractivity: 103.999 cm^3
• Polarizability: 39.47259 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.16
• LOG S: -2.9
• Polar Surface Area: 83.66 Å^2
• Rotatable Bonds: 7