methyl 3-(3-methoxybenzamido)-5-[(pyridin-3-ylformamido)methyl]benzoate

• ChemBase ID: 556429
• Molecular Formular: C23H21N3O5
• Molecular Mass: 419.42994
• Monoisotopic Mass: 419.14812079
• SMILES: C(=O)(Nc1cc(C(=O)OC)cc(c1)CNC(=O)c1cnccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)Nc1cc(CNC(=O)c2cccnc2)cc(c1)C(=O)OC
• InChI: InChI=1S/C23H21N3O5/c1-30-20-7-3-5-16(12-20)22(28)26-19-10-15(9-18(11-19)23(29)31-2)13-25-21(27)17-6-4-8-24-14-17/h3-12,14H,13H2,1-2H3,(H,25,27)(H,26,28)
• InChIKey: VYUWXHQEIWTWHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(3-methoxybenzamido)-5-[(pyridin-3-ylformamido)methyl]benzoate
• IUPAC Traditional name: methyl 3-(3-methoxybenzamido)-5-[(pyridin-3-ylformamido)methyl]benzoate
• Synonyms: methyl 3-[(3-methoxybenzoyl)amino]-5-{[(3-pyridinylcarbonyl)amino]methyl}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.348205
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4869723
• LogD (pH = 7.4): 2.4919844
• Log P: 2.4920533
• Molar Refractivity: 116.5108 cm^3
• Polarizability: 43.264793 Å^3
• Polar Surface Area: 106.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.13
• LOG S: -5.5
• Polar Surface Area: 106.62 Å^2
• Rotatable Bonds: 6