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

• ChemBase ID: 543196
• Molecular Formular: C22H26ClN3O3S
• Molecular Mass: 447.97814
• Monoisotopic Mass: 447.13834039
• SMILES: c12c(cc(c3nc(ncc3)SC)cc2Cl)CC(O1)CNC(=O)C1CC(OCC1)(C)C
• Canonical SMILES: CSc1nccc(n1)c1cc2CC(Oc2c(c1)Cl)CNC(=O)C1CCOC(C1)(C)C
• InChI: InChI=1S/C22H26ClN3O3S/c1-22(2)11-13(5-7-28-22)20(27)25-12-16-9-15-8-14(10-17(23)19(15)29-16)18-4-6-24-21(26-18)30-3/h4,6,8,10,13,16H,5,7,9,11-12H2,1-3H3,(H,25,27)
• InChIKey: DVOKSEISTFPICB-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)-2,2-dimethyloxane-4-carboxamide
• IUPAC Traditional name: N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2,2-dimethyloxane-4-carboxamide
• Synonyms: N-({7-chloro-5-[2-(methylthio)-4-pyrimidinyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2,2-dimethyltetrahydro-2H-pyran-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4900055
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.0754905
• LogD (pH = 7.4): 4.075859
• Log P: 4.0758634
• Molar Refractivity: 119.6405 cm^3
• Polarizability: 47.667965 Å^3
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.59
• LOG S: -6.77
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 4