2-{[3-(hydroxymethyl)morpholin-4-yl]methyl}-3,5-dimethoxybenzoic acid

• ChemBase ID: 340581
• Molecular Formular: C15H21NO6
• Molecular Mass: 311.33034
• Monoisotopic Mass: 311.1368874
• SMILES: c1(c(C(=O)O)cc(cc1OC)OC)CN1C(COCC1)CO
• Canonical SMILES: COc1cc(OC)c(c(c1)C(=O)O)CN1CCOCC1CO
• InChI: InChI=1S/C15H21NO6/c1-20-11-5-12(15(18)19)13(14(6-11)21-2)7-16-3-4-22-9-10(16)8-17/h5-6,10,17H,3-4,7-9H2,1-2H3,(H,18,19)
• InChIKey: NFJBNOAHOUXJKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(hydroxymethyl)morpholin-4-yl]methyl}-3,5-dimethoxybenzoic acid
• IUPAC Traditional name: 2-{[3-(hydroxymethyl)morpholin-4-yl]methyl}-3,5-dimethoxybenzoic acid
• Synonyms: 2-{[3-(hydroxymethyl)morpholin-4-yl]methyl}-3,5-dimethoxybenzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7560503
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.1077385
• LogD (pH = 7.4): -2.9488895
• Log P: -2.0284905
• Molar Refractivity: 79.8203 cm^3
• Polarizability: 30.927708 Å^3
• Polar Surface Area: 88.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.09
• LOG S: -2.4
• Polar Surface Area: 88.46 Å^2
• Rotatable Bonds: 6