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

• ChemBase ID: 467257
• Molecular Formular: C21H24ClNO4S
• Molecular Mass: 421.93756
• Monoisotopic Mass: 421.11145693
• SMILES: c12c(cc(c3c(ccc(c3)OC)OC)cc2Cl)CC(O1)CNC(=O)CCSC
• Canonical SMILES: CSCCC(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1cc(OC)ccc1OC
• InChI: InChI=1S/C21H24ClNO4S/c1-25-15-4-5-19(26-2)17(11-15)13-8-14-9-16(27-21(14)18(22)10-13)12-23-20(24)6-7-28-3/h4-5,8,10-11,16H,6-7,9,12H2,1-3H3,(H,23,24)
• InChIKey: MFRXRZGBWDADKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.507799
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9311638
• LogD (pH = 7.4): 3.9311638
• Log P: 3.9311638
• Molar Refractivity: 112.8432 cm^3
• Polarizability: 45.296543 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.43
• LOG S: -6.11
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 5