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

• ChemBase ID: 443878
• Molecular Formular: C21H23N3O2
• Molecular Mass: 349.42622
• Monoisotopic Mass: 349.17902699
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCc1cc2c3c([nH]c2cc1)CCCC3
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)NCc1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C21H23N3O2/c1-12-9-13(2)23-21(26)19(12)20(25)22-11-14-7-8-18-16(10-14)15-5-3-4-6-17(15)24-18/h7-10,24H,3-6,11H2,1-2H3,(H,22,25)(H,23,26)
• InChIKey: AIBFNJOECYNECS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.034835
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.5058541
• LogD (pH = 7.4): 2.5057662
• Log P: 2.5058553
• Molar Refractivity: 104.1524 cm^3
• Polarizability: 39.793266 Å^3
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.94
• LOG S: -4.26
• Polar Surface Area: 77.75 Å^2
• Rotatable Bonds: 3