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

• ChemBase ID: 402975
• Molecular Formular: C19H20ClNO4S
• Molecular Mass: 393.8844
• Monoisotopic Mass: 393.08015681
• SMILES: s1c(c2cc3c(OC(C3)CNC(=O)CCOC)c(c2)Cl)ccc1C(=O)C
• Canonical SMILES: COCCC(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C19H20ClNO4S/c1-11(22)16-3-4-17(26-16)12-7-13-8-14(25-19(13)15(20)9-12)10-21-18(23)5-6-24-2/h3-4,7,9,14H,5-6,8,10H2,1-2H3,(H,21,23)
• InChIKey: VGMPZOYBNJEYBN-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}-3-methoxypropanamide
• IUPAC Traditional name: N-{[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methoxypropanamide
• Synonyms: N-{[5-(5-acetyl-2-thienyl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methoxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.391254
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7184892
• LogD (pH = 7.4): 2.7184892
• Log P: 2.7184892
• Molar Refractivity: 101.0652 cm^3
• Polarizability: 40.33094 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.65
• LOG S: -5.29
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6