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

• ChemBase ID: 360856
• Molecular Formular: C19H20ClN3O2S
• Molecular Mass: 389.899
• Monoisotopic Mass: 389.09647558
• SMILES: c12c(cc(c3nc(ncc3)SC)cc2Cl)CC(O1)CNC(=O)CC1CC1
• Canonical SMILES: CSc1nccc(n1)c1cc2CC(Oc2c(c1)Cl)CNC(=O)CC1CC1
• InChI: InChI=1S/C19H20ClN3O2S/c1-26-19-21-5-4-16(23-19)12-7-13-8-14(25-18(13)15(20)9-12)10-22-17(24)6-11-2-3-11/h4-5,7,9,11,14H,2-3,6,8,10H2,1H3,(H,22,24)
• InChIKey: QEMVKPGYEOQXCE-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-cyclopropylacetamide
• IUPAC Traditional name: N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2-cyclopropylacetamide
• Synonyms: N-({7-chloro-5-[2-(methylthio)-4-pyrimidinyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2-cyclopropylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.382595
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.925731
• LogD (pH = 7.4): 3.926099
• Log P: 3.9261038
• Molar Refractivity: 103.8071 cm^3
• Polarizability: 41.4472 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.89
• LOG S: -6.33
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 5