methyl 3-(2-methoxybenzamido)-5-(pent-4-enamidomethyl)benzoate

• ChemBase ID: 375357
• Molecular Formular: C22H24N2O5
• Molecular Mass: 396.43636
• Monoisotopic Mass: 396.16852188
• SMILES: C(=O)(c1c(OC)cccc1)Nc1cc(C(=O)OC)cc(c1)CNC(=O)CCC=C
• Canonical SMILES: C=CCCC(=O)NCc1cc(cc(c1)C(=O)OC)NC(=O)c1ccccc1OC
• InChI: InChI=1S/C22H24N2O5/c1-4-5-10-20(25)23-14-15-11-16(22(27)29-3)13-17(12-15)24-21(26)18-8-6-7-9-19(18)28-2/h4,6-9,11-13H,1,5,10,14H2,2-3H3,(H,23,25)(H,24,26)
• InChIKey: SDTJRRTTZIFZIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-methoxybenzamido)-5-(pent-4-enamidomethyl)benzoate
• IUPAC Traditional name: methyl 3-(2-methoxybenzamido)-5-(pent-4-enamidomethyl)benzoate
• Synonyms: methyl 3-[(2-methoxybenzoyl)amino]-5-[(4-pentenoylamino)methyl]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.144329
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1412363
• LogD (pH = 7.4): 3.1412292
• Log P: 3.1412365
• Molar Refractivity: 111.8702 cm^3
• Polarizability: 41.89786 Å^3
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.04
• LOG S: -5.04
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 8