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

• ChemBase ID: 398366
• Molecular Formular: C17H18ClN3O2S
• Molecular Mass: 363.86172
• Monoisotopic Mass: 363.08082551
• SMILES: c12c(cc(cc2Cl)c2cncnc2)CC(O1)CNC(=O)CCSC
• Canonical SMILES: CSCCC(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1cncnc1
• InChI: InChI=1S/C17H18ClN3O2S/c1-24-3-2-16(22)21-9-14-5-12-4-11(6-15(18)17(12)23-14)13-7-19-10-20-8-13/h4,6-8,10,14H,2-3,5,9H2,1H3,(H,21,22)
• InChIKey: QUJXCVVZBJGFER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.479132
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3229713
• LogD (pH = 7.4): 2.3229957
• Log P: 2.322996
• Molar Refractivity: 96.5811 cm^3
• Polarizability: 38.478554 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: 2.56
• LOG S: -4.72
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 5