2-{[(3-ethoxyphenyl)methyl][(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]amino}ethan-1-ol

• ChemBase ID: 771499
• Molecular Formular: C20H25NO5
• Molecular Mass: 359.4162
• Monoisotopic Mass: 359.17327291
• SMILES: c12c(OCO2)cc(cc1OC)CN(Cc1cc(OCC)ccc1)CCO
• Canonical SMILES: OCCN(Cc1cc(OC)c2c(c1)OCO2)Cc1cccc(c1)OCC
• InChI: InChI=1S/C20H25NO5/c1-3-24-17-6-4-5-15(9-17)12-21(7-8-22)13-16-10-18(23-2)20-19(11-16)25-14-26-20/h4-6,9-11,22H,3,7-8,12-14H2,1-2H3
• InChIKey: WQRQQGDRTBFFPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3-ethoxyphenyl)methyl][(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]amino}ethan-1-ol
• IUPAC Traditional name: 2-{[(3-ethoxyphenyl)methyl][(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]amino}ethanol
• Synonyms: 2-{(3-ethoxybenzyl)[(7-methoxy-1,3-benzodioxol-5-yl)methyl]amino}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.591955
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.3961103
• LogD (pH = 7.4): 2.1117828
• Log P: 2.6137125
• Molar Refractivity: 98.9475 cm^3
• Polarizability: 38.773342 Å^3
• Polar Surface Area: 60.39 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.18
• LOG S: -3.53
• Polar Surface Area: 60.39 Å^2
• Rotatable Bonds: 9