2-(1-benzofuran-2-yl)-2-[methyl(oxan-4-ylmethyl)amino]acetic acid

• ChemBase ID: 793501
• Molecular Formular: C17H21NO4
• Molecular Mass: 303.35294
• Monoisotopic Mass: 303.14705816
• SMILES: c1(C(N(CC2CCOCC2)C)C(=O)O)oc2c(c1)cccc2
• Canonical SMILES: OC(=O)C(c1cc2c(o1)cccc2)N(CC1CCOCC1)C
• InChI: InChI=1S/C17H21NO4/c1-18(11-12-6-8-21-9-7-12)16(17(19)20)15-10-13-4-2-3-5-14(13)22-15/h2-5,10,12,16H,6-9,11H2,1H3,(H,19,20)
• InChIKey: FXMVVDKVCGRUNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzofuran-2-yl)-2-[methyl(oxan-4-ylmethyl)amino]acetic acid
• IUPAC Traditional name: 1-benzofuran-2-yl[methyl(oxan-4-ylmethyl)amino]acetic acid
• Synonyms: 1-benzofuran-2-yl[methyl(tetrahydro-2H-pyran-4-ylmethyl)amino]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6197405
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.60749304
• LogD (pH = 7.4): -0.62457824
• Log P: -0.604864
• Molar Refractivity: 82.4427 cm^3
• Polarizability: 33.27253 Å^3
• Polar Surface Area: 62.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.72
• LOG S: -5.8
• Polar Surface Area: 62.91 Å^2
• Rotatable Bonds: 5