methyl 3-(3-methoxybenzamido)-5-{[3-(pyridin-3-yl)propanamido]methyl}benzoate

• ChemBase ID: 646829
• Molecular Formular: C25H25N3O5
• Molecular Mass: 447.4831
• Monoisotopic Mass: 447.17942092
• SMILES: C(=O)(Nc1cc(C(=O)OC)cc(c1)CNC(=O)CCc1cnccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)Nc1cc(CNC(=O)CCc2cccnc2)cc(c1)C(=O)OC
• InChI: InChI=1S/C25H25N3O5/c1-32-22-7-3-6-19(14-22)24(30)28-21-12-18(11-20(13-21)25(31)33-2)16-27-23(29)9-8-17-5-4-10-26-15-17/h3-7,10-15H,8-9,16H2,1-2H3,(H,27,29)(H,28,30)
• InChIKey: XMYPMWIZXBTCIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.363055
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8248756
• LogD (pH = 7.4): 2.9154608
• Log P: 2.9167874
• Molar Refractivity: 125.1632 cm^3
• Polarizability: 47.149338 Å^3
• Polar Surface Area: 106.62 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.61
• LOG S: -5.46
• Polar Surface Area: 106.62 Å^2
• Rotatable Bonds: 8