N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 842433
• Molecular Formular: C22H22ClN3O4
• Molecular Mass: 427.88078
• Monoisotopic Mass: 427.12988388
• SMILES: c1(n(ncc1)C)C(=O)NCC1Oc2c(cc(c3c(ccc(c3)OC)OC)cc2Cl)C1
• Canonical SMILES: COc1ccc(cc1c1cc2CC(Oc2c(c1)Cl)CNC(=O)c1ccnn1C)OC
• InChI: InChI=1S/C22H22ClN3O4/c1-26-19(6-7-25-26)22(27)24-12-16-9-14-8-13(10-18(23)21(14)30-16)17-11-15(28-2)4-5-20(17)29-3/h4-8,10-11,16H,9,12H2,1-3H3,(H,24,27)
• InChIKey: XLLWZKJJPSOTIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methylpyrazole-3-carboxamide
• Synonyms: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.411717
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0750406
• LogD (pH = 7.4): 3.0750558
• Log P: 3.075056
• Molar Refractivity: 125.2134 cm^3
• Polarizability: 44.677868 Å^3
• Polar Surface Area: 74.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.78
• LOG S: -6.61
• Polar Surface Area: 74.61 Å^2
• Rotatable Bonds: 4