1-ethyl-2-oxo-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)-1,2-dihydropyridine-4-carboxamide

• ChemBase ID: 539294
• Molecular Formular: C21H23N3O2
• Molecular Mass: 349.42622
• Monoisotopic Mass: 349.17902699
• SMILES: [nH]1c2c(c3c1ccc(c3)CNC(=O)c1cc(=O)n(cc1)CC)CCCC2
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)NCc1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C21H23N3O2/c1-2-24-10-9-15(12-20(24)25)21(26)22-13-14-7-8-19-17(11-14)16-5-3-4-6-18(16)23-19/h7-12,23H,2-6,13H2,1H3,(H,22,26)
• InChIKey: WVPFVFCBSNIIMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-2-oxo-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)-1,2-dihydropyridine-4-carboxamide
• IUPAC Traditional name: 1-ethyl-2-oxo-N-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)pyridine-4-carboxamide
• Synonyms: 1-ethyl-2-oxo-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)-1,2-dihydropyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.582309
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.488716
• LogD (pH = 7.4): 2.4887161
• Log P: 2.4887161
• Molar Refractivity: 103.6215 cm^3
• Polarizability: 39.793266 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.64
• LOG S: -4.0
• Polar Surface Area: 66.89 Å^2
• Rotatable Bonds: 4