2-(2-methoxy-5-{[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}phenoxy)acetic acid

• ChemBase ID: 471143
• Molecular Formular: C20H30N2O5
• Molecular Mass: 378.4626
• Monoisotopic Mass: 378.21547207
• SMILES: N1(CC(OCCC1)CN1CCCC1)Cc1cc(OCC(=O)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(=O)O)CN1CCCOC(C1)CN1CCCC1
• InChI: InChI=1S/C20H30N2O5/c1-25-18-6-5-16(11-19(18)27-15-20(23)24)12-22-9-4-10-26-17(14-22)13-21-7-2-3-8-21/h5-6,11,17H,2-4,7-10,12-15H2,1H3,(H,23,24)
• InChIKey: IFGFXJZSCXGORD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxy-5-{[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}phenoxy)acetic acid
• IUPAC Traditional name: 2-methoxy-5-{[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}phenoxyacetic acid
• Synonyms: (2-methoxy-5-{[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}phenoxy)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1242304
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.2197857
• LogD (pH = 7.4): -1.3674016
• Log P: -1.353866
• Molar Refractivity: 102.7819 cm^3
• Polarizability: 40.278416 Å^3
• Polar Surface Area: 71.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.11
• LOG S: -5.83
• Polar Surface Area: 71.47 Å^2
• Rotatable Bonds: 8