2-(1-benzofuran-2-yl)-2-{methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}acetic acid

• ChemBase ID: 336070
• Molecular Formular: C17H18N2O3S
• Molecular Mass: 330.40142
• Monoisotopic Mass: 330.10381345
• SMILES: c1(oc2c(c1)cccc2)C(C(=O)O)N(CCc1c(ncs1)C)C
• Canonical SMILES: OC(=O)C(c1cc2c(o1)cccc2)N(CCc1scnc1C)C
• InChI: InChI=1S/C17H18N2O3S/c1-11-15(23-10-18-11)7-8-19(2)16(17(20)21)14-9-12-5-3-4-6-13(12)22-14/h3-6,9-10,16H,7-8H2,1-2H3,(H,20,21)
• InChIKey: OSWJDHOGINJQNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzofuran-2-yl)-2-{methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}acetic acid
• IUPAC Traditional name: 1-benzofuran-2-yl({methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino})acetic acid
• Synonyms: 1-benzofuran-2-yl{methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3993783
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.075196736
• LogD (pH = 7.4): -0.15584269
• Log P: -0.075951576
• Molar Refractivity: 88.2112 cm^3
• Polarizability: 34.99343 Å^3
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.07
• LOG S: -6.3
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 6