methyl 3-(2-methoxybenzamido)-5-{[3-(3-methoxyphenyl)propanamido]methyl}benzoate

• ChemBase ID: 365174
• Molecular Formular: C27H28N2O6
• Molecular Mass: 476.52102
• Monoisotopic Mass: 476.19473663
• SMILES: C(=O)(c1c(OC)cccc1)Nc1cc(C(=O)OC)cc(c1)CNC(=O)CCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCC(=O)NCc1cc(cc(c1)C(=O)OC)NC(=O)c1ccccc1OC
• InChI: InChI=1S/C27H28N2O6/c1-33-22-8-6-7-18(15-22)11-12-25(30)28-17-19-13-20(27(32)35-3)16-21(14-19)29-26(31)23-9-4-5-10-24(23)34-2/h4-10,13-16H,11-12,17H2,1-3H3,(H,28,30)(H,29,31)
• InChIKey: IQXDUNFBVOGXCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-methoxybenzamido)-5-{[3-(3-methoxyphenyl)propanamido]methyl}benzoate
• IUPAC Traditional name: methyl 3-(2-methoxybenzamido)-5-{[3-(3-methoxyphenyl)propanamido]methyl}benzoate
• Synonyms: methyl 3-[(2-methoxybenzoyl)amino]-5-({[3-(3-methoxyphenyl)propanoyl]amino}methyl)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.144337
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.9767885
• LogD (pH = 7.4): 3.9767811
• Log P: 3.9767885
• Molar Refractivity: 133.7833 cm^3
• Polarizability: 50.56556 Å^3
• Polar Surface Area: 102.96 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.95
• LOG S: -6.06
• Polar Surface Area: 102.96 Å^2
• Rotatable Bonds: 8