N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-N,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 412948
• Molecular Formular: C17H17ClN4O2
• Molecular Mass: 344.79548
• Monoisotopic Mass: 344.10400348
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N(Cc1nc2c([nH]1)ccc(c2)Cl)C
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CN(C(=O)c1c(C)cc([nH]c1=O)C)C
• InChI: InChI=1S/C17H17ClN4O2/c1-9-6-10(2)19-16(23)15(9)17(24)22(3)8-14-20-12-5-4-11(18)7-13(12)21-14/h4-7H,8H2,1-3H3,(H,19,23)(H,20,21)
• InChIKey: FKTQNQIWVATJFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-N,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-N,4,6-trimethyl-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-[(5-chloro-1H-benzimidazol-2-yl)methyl]-N,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.8685255
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2979547
• LogD (pH = 7.4): 1.3766485
• Log P: 1.377891
• Molar Refractivity: 93.4912 cm^3
• Polarizability: 36.135597 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.78
• LOG S: -3.24
• Polar Surface Area: 81.85 Å^2
• Rotatable Bonds: 3