N-{[5-chloro-7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-phenoxypropanamide

• ChemBase ID: 336183
• Molecular Formular: C22H20ClN3O3
• Molecular Mass: 409.8655
• Monoisotopic Mass: 409.1193192
• SMILES: c1(c2c(cc(c1)Cl)CC(O2)CNC(=O)C(Oc1ccccc1)C)c1ncccn1
• Canonical SMILES: Clc1cc2CC(Oc2c(c1)c1ncccn1)CNC(=O)C(Oc1ccccc1)C
• InChI: InChI=1S/C22H20ClN3O3/c1-14(28-17-6-3-2-4-7-17)22(27)26-13-18-11-15-10-16(23)12-19(20(15)29-18)21-24-8-5-9-25-21/h2-10,12,14,18H,11,13H2,1H3,(H,26,27)
• InChIKey: FOBGLFLIBDWHAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-chloro-7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-phenoxypropanamide
• IUPAC Traditional name: N-{[5-chloro-7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-phenoxypropanamide
• Synonyms: N-{[5-chloro-7-(2-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-phenoxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.168971
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.949745
• LogD (pH = 7.4): 3.949756
• Log P: 3.9497569
• Molar Refractivity: 120.2308 cm^3
• Polarizability: 43.157513 Å^3
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.93
• LOG S: -5.2
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 6