2-[1-(2,3-dihydro-1-benzofuran-7-carbonyl)-1,4-diazepan-6-yl]acetic acid

• ChemBase ID: 575850
• Molecular Formular: C16H20N2O4
• Molecular Mass: 304.341
• Monoisotopic Mass: 304.14230713
• SMILES: C(=O)(c1c2OCCc2ccc1)N1CC(CC(=O)O)CNCC1
• Canonical SMILES: OC(=O)CC1CNCCN(C1)C(=O)c1cccc2c1OCC2
• InChI: InChI=1S/C16H20N2O4/c19-14(20)8-11-9-17-5-6-18(10-11)16(21)13-3-1-2-12-4-7-22-15(12)13/h1-3,11,17H,4-10H2,(H,19,20)
• InChIKey: WUDHCSWCMWQUAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2,3-dihydro-1-benzofuran-7-carbonyl)-1,4-diazepan-6-yl]acetic acid
• IUPAC Traditional name: [1-(2,3-dihydro-1-benzofuran-7-carbonyl)-1,4-diazepan-6-yl]acetic acid
• Synonyms: [1-(2,3-dihydro-1-benzofuran-7-ylcarbonyl)-1,4-diazepan-6-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5329752
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1936998
• LogD (pH = 7.4): -2.2042031
• Log P: -2.191463
• Molar Refractivity: 81.0062 cm^3
• Polarizability: 30.960176 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.08
• LOG S: -2.8
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 3