4-[2-(2,3-dihydro-1H-inden-1-yl)acetamido]oxane-4-carboxylic acid

• ChemBase ID: 626987
• Molecular Formular: C17H21NO4
• Molecular Mass: 303.35294
• Monoisotopic Mass: 303.14705816
• SMILES: C1(NC(=O)CC2c3c(CC2)cccc3)(C(=O)O)CCOCC1
• Canonical SMILES: O=C(NC1(CCOCC1)C(=O)O)CC1CCc2c1cccc2
• InChI: InChI=1S/C17H21NO4/c19-15(18-17(16(20)21)7-9-22-10-8-17)11-13-6-5-12-3-1-2-4-14(12)13/h1-4,13H,5-11H2,(H,18,19)(H,20,21)
• InChIKey: YWLIWLSUBZTNNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2,3-dihydro-1H-inden-1-yl)acetamido]oxane-4-carboxylic acid
• IUPAC Traditional name: 4-[2-(2,3-dihydro-1H-inden-1-yl)acetamido]oxane-4-carboxylic acid
• Synonyms: 4-[(2,3-dihydro-1H-inden-1-ylacetyl)amino]tetrahydro-2H-pyran-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9036891
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.12582071
• LogD (pH = 7.4): -1.7353585
• Log P: 1.4763273
• Molar Refractivity: 81.073 cm^3
• Polarizability: 31.488495 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.52
• LOG S: -2.71
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4