N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2-methoxy-2-phenylacetamide

• ChemBase ID: 517415
• Molecular Formular: C23H22ClN3O3S
• Molecular Mass: 455.95708
• Monoisotopic Mass: 455.10704026
• SMILES: c12c(cc(c3nc(ncc3)SC)cc2Cl)CC(O1)CNC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)C(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1ccnc(n1)SC
• InChI: InChI=1S/C23H22ClN3O3S/c1-29-21(14-6-4-3-5-7-14)22(28)26-13-17-11-16-10-15(12-18(24)20(16)30-17)19-8-9-25-23(27-19)31-2/h3-10,12,17,21H,11,13H2,1-2H3,(H,26,28)
• InChIKey: TUVAARNNNPVTCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2-methoxy-2-phenylacetamide
• IUPAC Traditional name: N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2-methoxy-2-phenylacetamide
• Synonyms: N-({7-chloro-5-[2-(methylthio)-4-pyrimidinyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2-methoxy-2-phenylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.867707
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.719641
• LogD (pH = 7.4): 4.720008
• Log P: 4.720014
• Molar Refractivity: 122.6441 cm^3
• Polarizability: 48.771828 Å^3
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.76
• LOG S: -6.69
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 5