2-[4-(1,4-diazepan-1-ylmethyl)-2,6-dimethoxyphenoxy]propanoic acid

• ChemBase ID: 555388
• Molecular Formular: C17H26N2O5
• Molecular Mass: 338.39874
• Monoisotopic Mass: 338.18417194
• SMILES: c1(OC(C(=O)O)C)c(cc(cc1OC)CN1CCCNCC1)OC
• Canonical SMILES: COc1cc(CN2CCNCCC2)cc(c1OC(C(=O)O)C)OC
• InChI: InChI=1S/C17H26N2O5/c1-12(17(20)21)24-16-14(22-2)9-13(10-15(16)23-3)11-19-7-4-5-18-6-8-19/h9-10,12,18H,4-8,11H2,1-3H3,(H,20,21)
• InChIKey: OVXXEWZPZZHGGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1,4-diazepan-1-ylmethyl)-2,6-dimethoxyphenoxy]propanoic acid
• IUPAC Traditional name: 2-[4-(1,4-diazepan-1-ylmethyl)-2,6-dimethoxyphenoxy]propanoic acid
• Synonyms: 2-[4-(1,4-diazepan-1-ylmethyl)-2,6-dimethoxyphenoxy]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.856291
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.0749009
• LogD (pH = 7.4): -1.4805635
• Log P: -1.4711124
• Molar Refractivity: 90.1896 cm^3
• Polarizability: 35.47699 Å^3
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.69
• LOG S: -4.33
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 7