methyl 3-{[(1-methylazepan-2-yl)formamido]methyl}-5-[(2E)-3-phenylprop-2-enamido]benzoate

• ChemBase ID: 831553
• Molecular Formular: C26H31N3O4
• Molecular Mass: 449.54204
• Monoisotopic Mass: 449.23145649
• SMILES: C(=O)(C1N(C)CCCCC1)NCc1cc(C(=O)OC)cc(NC(=O)/C=C/c2ccccc2)c1
• Canonical SMILES: COC(=O)c1cc(NC(=O)/C=C/c2ccccc2)cc(c1)CNC(=O)C1CCCCCN1C
• InChI: InChI=1S/C26H31N3O4/c1-29-14-8-4-7-11-23(29)25(31)27-18-20-15-21(26(32)33-2)17-22(16-20)28-24(30)13-12-19-9-5-3-6-10-19/h3,5-6,9-10,12-13,15-17,23H,4,7-8,11,14,18H2,1-2H3,(H,27,31)(H,28,30)/b13-12+
• InChIKey: TUHMYUMTFRMVFD-OUKQBFOZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[(1-methylazepan-2-yl)formamido]methyl}-5-[(2E)-3-phenylprop-2-enamido]benzoate
• IUPAC Traditional name: methyl 3-{[(1-methylazepan-2-yl)formamido]methyl}-5-[(2E)-3-phenylprop-2-enamido]benzoate
• Synonyms: methyl 3-({[(1-methyl-2-azepanyl)carbonyl]amino}methyl)-5-{[(2E)-3-phenyl-2-propenoyl]amino}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.973109
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3708215
• LogD (pH = 7.4): 3.1420138
• Log P: 3.9168696
• Molar Refractivity: 131.197 cm^3
• Polarizability: 49.468723 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.83
• LOG S: -5.1
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 7