ethyl 2-[({2-[2-hydroxy-3-(pyrrolidin-1-yl)propoxy]-4-methoxyphenyl}methyl)(methyl)amino]acetate

• ChemBase ID: 756437
• Molecular Formular: C20H32N2O5
• Molecular Mass: 380.47848
• Monoisotopic Mass: 380.23112213
• SMILES: c1(c(cc(cc1)OC)OCC(CN1CCCC1)O)CN(CC(=O)OCC)C
• Canonical SMILES: CCOC(=O)CN(Cc1ccc(cc1OCC(CN1CCCC1)O)OC)C
• InChI: InChI=1S/C20H32N2O5/c1-4-26-20(24)14-21(2)12-16-7-8-18(25-3)11-19(16)27-15-17(23)13-22-9-5-6-10-22/h7-8,11,17,23H,4-6,9-10,12-15H2,1-3H3
• InChIKey: CIORFVZOGRCESG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[({2-[2-hydroxy-3-(pyrrolidin-1-yl)propoxy]-4-methoxyphenyl}methyl)(methyl)amino]acetate
• IUPAC Traditional name: ethyl 2-[({2-[2-hydroxy-3-(pyrrolidin-1-yl)propoxy]-4-methoxyphenyl}methyl)(methyl)amino]acetate
• Synonyms: ethyl N-{2-[2-hydroxy-3-(1-pyrrolidinyl)propoxy]-4-methoxybenzyl}-N-methylglycinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079117
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.0779917
• LogD (pH = 7.4): -0.13624139
• Log P: 1.3740925
• Molar Refractivity: 104.652 cm^3
• Polarizability: 41.178093 Å^3
• Polar Surface Area: 71.47 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.49
• LOG S: -1.49
• Polar Surface Area: 71.47 Å^2
• Rotatable Bonds: 9