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

• ChemBase ID: 412611
• Molecular Formular: C19H31N3O4
• Molecular Mass: 365.46714
• Monoisotopic Mass: 365.23145649
• SMILES: c1(c(ccc(c1)OC)CNCCNC(=O)C)OCC(CN1CCCC1)O
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCCC1)O)CNCCNC(=O)C
• InChI: InChI=1S/C19H31N3O4/c1-15(23)21-8-7-20-12-16-5-6-18(25-2)11-19(16)26-14-17(24)13-22-9-3-4-10-22/h5-6,11,17,20,24H,3-4,7-10,12-14H2,1-2H3,(H,21,23)
• InChIKey: PLNKXISISBQTDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.046525
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -5.760216
• LogD (pH = 7.4): -2.3999944
• Log P: 0.032221954
• Molar Refractivity: 101.1486 cm^3
• Polarizability: 39.776623 Å^3
• Polar Surface Area: 83.06 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.81
• LOG S: -0.56
• Polar Surface Area: 83.06 Å^2
• Rotatable Bonds: 10