methyl 4-[3-(methylcarbamoyl)pyridin-2-yl]benzoate

• ChemBase ID: 853853
• Molecular Formular: C15H14N2O3
• Molecular Mass: 270.28326
• Monoisotopic Mass: 270.10044232
• SMILES: c1(c(nccc1)c1ccc(C(=O)OC)cc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1cccnc1c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C15H14N2O3/c1-16-14(18)12-4-3-9-17-13(12)10-5-7-11(8-6-10)15(19)20-2/h3-9H,1-2H3,(H,16,18)
• InChIKey: AZFOXJHVAIXXKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[3-(methylcarbamoyl)pyridin-2-yl]benzoate
• IUPAC Traditional name: methyl 4-[3-(methylcarbamoyl)pyridin-2-yl]benzoate
• Synonyms: methyl 4-{3-[(methylamino)carbonyl]pyridin-2-yl}benzoate

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.5234995
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8644493
• LogD (pH = 7.4): 1.8664172
• Log P: 1.8664424
• Molar Refractivity: 74.6657 cm^3
• Polarizability: 29.475002 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 4

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.74
• LOG S: -2.66
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 4