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

• ChemBase ID: 828767
• Molecular Formular: C23H24ClN3O4
• Molecular Mass: 441.90736
• Monoisotopic Mass: 441.14553394
• SMILES: n1(nc(cc1)C)CC(=O)NCC1Oc2c(cc(c3c(ccc(c3)OC)OC)cc2Cl)C1
• Canonical SMILES: COc1ccc(cc1c1cc2CC(Oc2c(c1)Cl)CNC(=O)Cn1ccc(n1)C)OC
• InChI: InChI=1S/C23H24ClN3O4/c1-14-6-7-27(26-14)13-22(28)25-12-18-9-16-8-15(10-20(24)23(16)31-18)19-11-17(29-2)4-5-21(19)30-3/h4-8,10-11,18H,9,12-13H2,1-3H3,(H,25,28)
• InChIKey: IVLBPRHPWWEBHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.048728
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1059396
• LogD (pH = 7.4): 3.1068141
• Log P: 3.1068256
• Molar Refractivity: 128.7558 cm^3
• Polarizability: 46.72265 Å^3
• Polar Surface Area: 74.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.08
• LOG S: -6.33
• Polar Surface Area: 74.61 Å^2
• Rotatable Bonds: 5