methyl 3-(2-methoxyacetamido)-5-[(quinolin-2-ylformamido)methyl]benzoate

• ChemBase ID: 701908
• Molecular Formular: C22H21N3O5
• Molecular Mass: 407.41924
• Monoisotopic Mass: 407.14812079
• SMILES: n1c(C(=O)NCc2cc(C(=O)OC)cc(NC(=O)COC)c2)ccc2c1cccc2
• Canonical SMILES: COCC(=O)Nc1cc(CNC(=O)c2ccc3c(n2)cccc3)cc(c1)C(=O)OC
• InChI: InChI=1S/C22H21N3O5/c1-29-13-20(26)24-17-10-14(9-16(11-17)22(28)30-2)12-23-21(27)19-8-7-15-5-3-4-6-18(15)25-19/h3-11H,12-13H2,1-2H3,(H,23,27)(H,24,26)
• InChIKey: JNTZAKUIQMHZGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-methoxyacetamido)-5-[(quinolin-2-ylformamido)methyl]benzoate
• IUPAC Traditional name: methyl 3-(2-methoxyacetamido)-5-[(quinolin-2-ylformamido)methyl]benzoate
• Synonyms: methyl 3-[(methoxyacetyl)amino]-5-{[(2-quinolinylcarbonyl)amino]methyl}benzoate

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 12.59097
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3826015
• LogD (pH = 7.4): 2.3826034
• Log P: 2.382606
• Molar Refractivity: 111.5367 cm^3
• Polarizability: 43.050644 Å^3
• Polar Surface Area: 106.62 Å^2
• Rotatable Bonds: 8

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.92
• LOG S: -5.45
• Polar Surface Area: 106.62 Å^2
• Rotatable Bonds: 6