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

• ChemBase ID: 382033
• Molecular Formular: C24H22ClNO5S
• Molecular Mass: 471.95318
• Monoisotopic Mass: 471.09072149
• SMILES: s1c(c2cc3c(OC(C3)CNC(=O)c3c(c(OC)ccc3)OC)c(c2)Cl)ccc1C(=O)C
• Canonical SMILES: COc1cccc(c1OC)C(=O)NCC1Oc2c(C1)cc(cc2Cl)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C24H22ClNO5S/c1-13(27)20-7-8-21(32-20)14-9-15-10-16(31-22(15)18(25)11-14)12-26-24(28)17-5-4-6-19(29-2)23(17)30-3/h4-9,11,16H,10,12H2,1-3H3,(H,26,28)
• InChIKey: OOMDWFLTOHXBFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3-dimethoxybenzamide
• IUPAC Traditional name: N-{[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3-dimethoxybenzamide
• Synonyms: N-{[5-(5-acetyl-2-thienyl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3-dimethoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.764479
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.19443
• LogD (pH = 7.4): 4.19443
• Log P: 4.19443
• Molar Refractivity: 123.5093 cm^3
• Polarizability: 48.526203 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: 4.89
• LOG S: -7.22
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 5