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

• ChemBase ID: 535080
• Molecular Formular: C20H22ClN3O3S
• Molecular Mass: 419.92498
• Monoisotopic Mass: 419.10704026
• SMILES: c12c(cc(c3nc(ncc3)SC)cc2Cl)CC(O1)CNC(=O)C(=O)C(CC)C
• Canonical SMILES: CCC(C(=O)C(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1ccnc(n1)SC)C
• InChI: InChI=1S/C20H22ClN3O3S/c1-4-11(2)17(25)19(26)23-10-14-8-13-7-12(9-15(21)18(13)27-14)16-5-6-22-20(24-16)28-3/h5-7,9,11,14H,4,8,10H2,1-3H3,(H,23,26)
• InChIKey: IXCALMQEKKMWMY-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)-3-methyl-2-oxopentanamide
• IUPAC Traditional name: N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-3-methyl-2-oxopentanamide
• Synonyms: N-({7-chloro-5-[2-(methylthio)-4-pyrimidinyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-3-methyl-2-oxopentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.442604
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.9346433
• LogD (pH = 7.4): 4.934977
• Log P: 4.9350166
• Molar Refractivity: 110.9812 cm^3
• Polarizability: 44.09784 Å^3
• Polar Surface Area: 81.18 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: 4.71
• LOG S: -6.96
• Polar Surface Area: 81.18 Å^2
• Rotatable Bonds: 5