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

• ChemBase ID: 443310
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: c1(C(N2CCN(c3ncccn3)CCC2)C(=O)O)c2OCCc2ccc1
• Canonical SMILES: OC(=O)C(c1cccc2c1OCC2)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H22N4O3/c24-18(25)16(15-5-1-4-14-6-13-26-17(14)15)22-9-3-10-23(12-11-22)19-20-7-2-8-21-19/h1-2,4-5,7-8,16H,3,6,9-13H2,(H,24,25)
• InChIKey: JUGSDQICYREULG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -0.7069417
• Log P: -0.68952185
• Molar Refractivity: 98.2277 cm^3
• Polarizability: 37.039318 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 0.69726175
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.68923396

供应商提供(Chembridge)

• Log P: 2.78
• LOG S: -6.23
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 1