2-(2-{[3-(hydroxymethyl)morpholin-4-yl]methyl}-4-(pyrimidin-2-yl)phenoxy)acetic acid

• ChemBase ID: 377238
• Molecular Formular: C18H21N3O5
• Molecular Mass: 359.37644
• Monoisotopic Mass: 359.14812079
• SMILES: N1(Cc2cc(c3ncccn3)ccc2OCC(=O)O)C(COCC1)CO
• Canonical SMILES: OCC1COCCN1Cc1cc(ccc1OCC(=O)O)c1ncccn1
• InChI: InChI=1S/C18H21N3O5/c22-10-15-11-25-7-6-21(15)9-14-8-13(18-19-4-1-5-20-18)2-3-16(14)26-12-17(23)24/h1-5,8,15,22H,6-7,9-12H2,(H,23,24)
• InChIKey: FAOSGGLCZADUOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[3-(hydroxymethyl)morpholin-4-yl]methyl}-4-(pyrimidin-2-yl)phenoxy)acetic acid
• IUPAC Traditional name: 2-{[3-(hydroxymethyl)morpholin-4-yl]methyl}-4-(pyrimidin-2-yl)phenoxyacetic acid
• Synonyms: (2-{[3-(hydroxymethyl)morpholin-4-yl]methyl}-4-pyrimidin-2-ylphenoxy)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1571202
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -1.9810971
• LogD (pH = 7.4): -2.7208972
• Log P: -1.9235965
• Molar Refractivity: 104.2609 cm^3
• Polarizability: 36.871956 Å^3
• Polar Surface Area: 105.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 0.75
• LOG S: -4.53
• Polar Surface Area: 105.01 Å^2
• Rotatable Bonds: 7