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

• ChemBase ID: 331146
• Molecular Formular: C24H22ClNO5S
• Molecular Mass: 471.95318
• Monoisotopic Mass: 471.09072149
• SMILES: c1(cc(sc1)C(=O)C)C(=O)NCC1Oc2c(cc(c3c(ccc(c3)OC)OC)cc2Cl)C1
• Canonical SMILES: COc1ccc(c(c1)c1cc2CC(Oc2c(c1)Cl)CNC(=O)c1csc(c1)C(=O)C)OC
• InChI: InChI=1S/C24H22ClNO5S/c1-13(27)22-9-16(12-32-22)24(28)26-11-18-7-15-6-14(8-20(25)23(15)31-18)19-10-17(29-2)4-5-21(19)30-3/h4-6,8-10,12,18H,7,11H2,1-3H3,(H,26,28)
• InChIKey: MGZKZLSFKXDCKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}thiophene-3-carboxamide
• IUPAC Traditional name: 5-acetyl-N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}thiophene-3-carboxamide
• Synonyms: 5-acetyl-N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.124611
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.197724
• LogD (pH = 7.4): 4.197724
• Log P: 4.197724
• Molar Refractivity: 123.7252 cm^3
• Polarizability: 48.527325 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.74
• LOG S: -7.11
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 5