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

• ChemBase ID: 530236
• Molecular Formular: C21H24ClNO5
• Molecular Mass: 405.87196
• Monoisotopic Mass: 405.13430055
• SMILES: c12c(cc(c3c(ccc(c3)OC)OC)cc2Cl)CC(O1)CNC(=O)CCOC
• Canonical SMILES: COCCC(=O)NCC1Oc2c(C1)cc(cc2Cl)c1cc(OC)ccc1OC
• InChI: InChI=1S/C21H24ClNO5/c1-25-7-6-20(24)23-12-16-9-14-8-13(10-18(22)21(14)28-16)17-11-15(26-2)4-5-19(17)27-3/h4-5,8,10-11,16H,6-7,9,12H2,1-3H3,(H,23,24)
• InChIKey: JTXKAWBNXSXUKU-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-methoxypropanamide
• IUPAC Traditional name: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methoxypropanamide
• Synonyms: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methoxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.422193
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9359117
• LogD (pH = 7.4): 2.9359117
• Log P: 2.9359117
• Molar Refractivity: 106.9148 cm^3
• Polarizability: 42.935944 Å^3
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.67
• LOG S: -4.93
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 5