N-{[7-chloro-5-(thiophen-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methyl-4-oxo-3,4-dihydrophthalazine-1-carboxamide

• ChemBase ID: 403037
• Molecular Formular: C23H18ClN3O3S
• Molecular Mass: 451.92532
• Monoisotopic Mass: 451.07574013
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)NCC1Oc2c(cc(c3cscc3)cc2Cl)C1
• Canonical SMILES: Clc1cc(cc2c1OC(C2)CNC(=O)c1nn(C)c(=O)c2c1cccc2)c1cscc1
• InChI: InChI=1S/C23H18ClN3O3S/c1-27-23(29)18-5-3-2-4-17(18)20(26-27)22(28)25-11-16-9-15-8-14(13-6-7-31-12-13)10-19(24)21(15)30-16/h2-8,10,12,16H,9,11H2,1H3,(H,25,28)
• InChIKey: FNNQQODEDLNREE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-chloro-5-(thiophen-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methyl-4-oxo-3,4-dihydrophthalazine-1-carboxamide
• IUPAC Traditional name: N-{[7-chloro-5-(thiophen-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methyl-4-oxophthalazine-1-carboxamide
• Synonyms: N-{[7-chloro-5-(3-thienyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methyl-4-oxo-3,4-dihydro-1-phthalazinecarboxamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.811231
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.210455
• LogD (pH = 7.4): 4.2104535
• Log P: 4.210455
• Molar Refractivity: 119.9856 cm^3
• Polarizability: 46.431263 Å^3
• Polar Surface Area: 71.0 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 4.46
• LOG S: -7.95
• Polar Surface Area: 73.22 Å^2