2-(2,3-dihydro-1-benzofuran-7-yl)-2-{methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}acetic acid

• ChemBase ID: 744022
• Molecular Formular: C17H20N2O3S
• Molecular Mass: 332.4173
• Monoisotopic Mass: 332.11946351
• SMILES: c1(c2OCCc2ccc1)C(C(=O)O)N(CCc1c(ncs1)C)C
• Canonical SMILES: CN(C(c1cccc2c1OCC2)C(=O)O)CCc1scnc1C
• InChI: InChI=1S/C17H20N2O3S/c1-11-14(23-10-18-11)6-8-19(2)15(17(20)21)13-5-3-4-12-7-9-22-16(12)13/h3-5,10,15H,6-9H2,1-2H3,(H,20,21)
• InChIKey: VCQFYWVXSLJTQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1-benzofuran-7-yl)-2-{methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}acetic acid
• IUPAC Traditional name: 2,3-dihydro-1-benzofuran-7-yl({methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino})acetic acid
• Synonyms: 2,3-dihydro-1-benzofuran-7-yl{methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.1742299
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.30461243
• LogD (pH = 7.4): -0.31240565
• Log P: -0.3042519
• Molar Refractivity: 89.2654 cm^3
• Polarizability: 34.195744 Å^3
• Polar Surface Area: 62.66 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: 2.54
• LOG S: -5.86
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 6