2-[1-(6-methoxy-3-methyl-1-benzofuran-2-yl)-N-methylformamido]-2-(thiophen-2-yl)acetic acid

• ChemBase ID: 575574
• Molecular Formular: C18H17NO5S
• Molecular Mass: 359.39628
• Monoisotopic Mass: 359.08274365
• SMILES: c1(C(=O)N(C(c2sccc2)C(=O)O)C)oc2c(c1C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N(C(c1cccs1)C(=O)O)C
• InChI: InChI=1S/C18H17NO5S/c1-10-12-7-6-11(23-3)9-13(12)24-16(10)17(20)19(2)15(18(21)22)14-5-4-8-25-14/h4-9,15H,1-3H3,(H,21,22)
• InChIKey: LAYTZSYLKAKMPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(6-methoxy-3-methyl-1-benzofuran-2-yl)-N-methylformamido]-2-(thiophen-2-yl)acetic acid
• IUPAC Traditional name: [1-(6-methoxy-3-methyl-1-benzofuran-2-yl)-N-methylformamido](thiophen-2-yl)acetic acid
• Synonyms: [[(6-methoxy-3-methyl-1-benzofuran-2-yl)carbonyl](methyl)amino](2-thienyl)acetic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.64
• Polar Surface Area: 79.98 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 2.13

JChem

• Molar Refractivity: 92.4852 cm^3
• Polarizability: 36.15023 Å^3
• Polar Surface Area: 79.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.775251
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3073045
• LogD (pH = 7.4): -0.24016666
• Log P: 3.033407