methyl 2-(5-methyl-2-{[2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)benzoate

• ChemBase ID: 749476
• Molecular Formular: C29H27N3O5
• Molecular Mass: 497.54178
• Monoisotopic Mass: 497.19507098
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(C(=O)NCC1Oc2c(c3c(C(=O)OC)cccc3)cc(cc2C1)C)C
• Canonical SMILES: COC(=O)c1ccccc1c1cc(C)cc2c1OC(C2)CNC(=O)C(c1n[nH]c(=O)c2c1cccc2)C
• InChI: InChI=1S/C29H27N3O5/c1-16-12-18-14-19(37-26(18)24(13-16)20-8-4-7-11-23(20)29(35)36-3)15-30-27(33)17(2)25-21-9-5-6-10-22(21)28(34)32-31-25/h4-13,17,19H,14-15H2,1-3H3,(H,30,33)(H,32,34)
• InChIKey: TUQUUZQZEVPCNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(5-methyl-2-{[2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)benzoate
• IUPAC Traditional name: methyl 2-(5-methyl-2-{[2-(4-oxo-3H-phthalazin-1-yl)propanamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)benzoate
• Synonyms: methyl 2-[5-methyl-2-({[2-(4-oxo-3,4-dihydro-1-phthalazinyl)propanoyl]amino}methyl)-2,3-dihydro-1-benzofuran-7-yl]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.0434265
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.59481
• LogD (pH = 7.4): 4.5947237
• Log P: 4.594811
• Molar Refractivity: 139.3685 cm^3
• Polarizability: 53.91625 Å^3
• Polar Surface Area: 106.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.21
• LOG S: -6.38
• Polar Surface Area: 110.38 Å^2
• Rotatable Bonds: 6