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

• ChemBase ID: 737994
• Molecular Formular: C24H26ClN3O4
• Molecular Mass: 455.93394
• Monoisotopic Mass: 455.16118401
• SMILES: n1(nc(cc1C)C)CC(=O)NCC1Oc2c(cc(c3c(ccc(c3)OC)OC)cc2Cl)C1
• Canonical SMILES: COc1ccc(cc1c1cc2CC(Oc2c(c1)Cl)CNC(=O)Cn1nc(cc1C)C)OC
• InChI: InChI=1S/C24H26ClN3O4/c1-14-7-15(2)28(27-14)13-23(29)26-12-19-9-17-8-16(10-21(25)24(17)32-19)20-11-18(30-3)5-6-22(20)31-4/h5-8,10-11,19H,9,12-13H2,1-4H3,(H,26,29)
• InChIKey: XXPZGQSUXVUZKO-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-(3,5-dimethyl-1H-pyrazol-1-yl)acetamide
• IUPAC Traditional name: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3,5-dimethylpyrazol-1-yl)acetamide
• Synonyms: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3,5-dimethyl-1H-pyrazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.118108
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.303869
• LogD (pH = 7.4): 3.306355
• Log P: 3.3063867
• Molar Refractivity: 133.9055 cm^3
• Polarizability: 48.48376 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: 4.35
• LOG S: -7.02
• Polar Surface Area: 74.61 Å^2
• Rotatable Bonds: 5