N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide

• ChemBase ID: 389297
• Molecular Formular: C18H21N5O3
• Molecular Mass: 355.39104
• Monoisotopic Mass: 355.16443956
• SMILES: N1C(C(=O)NCc2c(N(CCc3ncccc3)C)nccc2)COC1=O
• Canonical SMILES: O=C1OCC(N1)C(=O)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C18H21N5O3/c1-23(10-7-14-6-2-3-8-19-14)16-13(5-4-9-20-16)11-21-17(24)15-12-26-18(25)22-15/h2-6,8-9,15H,7,10-12H2,1H3,(H,21,24)(H,22,25)
• InChIKey: IHWXRRKSNJDCKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide
• IUPAC Traditional name: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide
• Synonyms: N-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)-2-oxo-1,3-oxazolidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.716407
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.18248291
• LogD (pH = 7.4): 0.7519827
• Log P: 0.7824144
• Molar Refractivity: 95.3967 cm^3
• Polarizability: 36.338367 Å^3
• Polar Surface Area: 96.45 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: 0.09
• LOG S: -1.88
• Polar Surface Area: 96.45 Å^2
• Rotatable Bonds: 7