methyl 3-({[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}carbamoyl)propanoate

• ChemBase ID: 352726
• Molecular Formular: C22H24ClNO6
• Molecular Mass: 433.88206
• Monoisotopic Mass: 433.12921517
• SMILES: c12c(cc(c3c(ccc(c3)OC)OC)cc2Cl)CC(O1)CNC(=O)CCC(=O)OC
• Canonical SMILES: COC(=O)CCC(=O)NCC1Oc2c(C1)cc(cc2Cl)c1cc(OC)ccc1OC
• InChI: InChI=1S/C22H24ClNO6/c1-27-15-4-5-19(28-2)17(11-15)13-8-14-9-16(30-22(14)18(23)10-13)12-24-20(25)6-7-21(26)29-3/h4-5,8,10-11,16H,6-7,9,12H2,1-3H3,(H,24,25)
• InChIKey: WYUMWRCSHJMKOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-({[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}carbamoyl)propanoate
• IUPAC Traditional name: methyl 3-({[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}carbamoyl)propanoate
• Synonyms: methyl 4-({[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}amino)-4-oxobutanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.408112
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8437772
• LogD (pH = 7.4): 2.8437772
• Log P: 2.8437772
• Molar Refractivity: 111.4244 cm^3
• Polarizability: 44.868526 Å^3
• Polar Surface Area: 83.09 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.94
• LOG S: -5.71
• Polar Surface Area: 83.09 Å^2
• Rotatable Bonds: 6