2-{4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]morpholin-3-yl}acetic acid

• ChemBase ID: 322419
• Molecular Formular: C15H19NO6
• Molecular Mass: 309.31446
• Monoisotopic Mass: 309.12123733
• SMILES: N1(C(CC(=O)O)COCC1)Cc1cc2c(c(c1)OC)OCO2
• Canonical SMILES: COc1cc(CN2CCOCC2CC(=O)O)cc2c1OCO2
• InChI: InChI=1S/C15H19NO6/c1-19-12-4-10(5-13-15(12)22-9-21-13)7-16-2-3-20-8-11(16)6-14(17)18/h4-5,11H,2-3,6-9H2,1H3,(H,17,18)
• InChIKey: CODCIDSKMOLTDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]morpholin-3-yl}acetic acid
• IUPAC Traditional name: {4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]morpholin-3-yl}acetic acid
• Synonyms: {4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]morpholin-3-yl}acetic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 7
• H Donor: 1
• Log P: 0.95
• LOG S: -4.34
• Polar Surface Area: 77.46 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 2.6533155
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.6966302
• LogD (pH = 7.4): -2.3755221
• Log P: -1.6644934
• Molar Refractivity: 76.3595 cm^3
• Polarizability: 30.297562 Å^3
• Polar Surface Area: 77.46 Å^2
• Rotatable Bonds: 5