methyl 3-{[3-(2H-1,3-benzodioxol-5-yl)propanamido]methyl}-5-(2-methoxybenzamido)benzoate

• ChemBase ID: 380417
• Molecular Formular: C27H26N2O7
• Molecular Mass: 490.50454
• Monoisotopic Mass: 490.17400118
• SMILES: C(=O)(c1c(OC)cccc1)Nc1cc(C(=O)OC)cc(c1)CNC(=O)CCc1cc2c(OCO2)cc1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)CCc2ccc3c(c2)OCO3)cc(c1)NC(=O)c1ccccc1OC
• InChI: InChI=1S/C27H26N2O7/c1-33-22-6-4-3-5-21(22)26(31)29-20-12-18(11-19(14-20)27(32)34-2)15-28-25(30)10-8-17-7-9-23-24(13-17)36-16-35-23/h3-7,9,11-14H,8,10,15-16H2,1-2H3,(H,28,30)(H,29,31)
• InChIKey: KABYVOWJURJTND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[3-(2H-1,3-benzodioxol-5-yl)propanamido]methyl}-5-(2-methoxybenzamido)benzoate
• IUPAC Traditional name: methyl 3-{[3-(2H-1,3-benzodioxol-5-yl)propanamido]methyl}-5-(2-methoxybenzamido)benzoate
• Synonyms: methyl 3-({[3-(1,3-benzodioxol-5-yl)propanoyl]amino}methyl)-5-[(2-methoxybenzoyl)amino]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.143827
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.7576933
• LogD (pH = 7.4): 3.757686
• Log P: 3.7576933
• Molar Refractivity: 133.087 cm^3
• Polarizability: 50.537186 Å^3
• Polar Surface Area: 112.19 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 3.6
• LOG S: -5.7
• Polar Surface Area: 112.19 Å^2
• Rotatable Bonds: 8