1-(2-methoxy-5-{[(2-phenoxyethyl)amino]methyl}phenoxy)-3-(pyrrolidin-1-yl)propan-2-ol

• ChemBase ID: 370253
• Molecular Formular: C23H32N2O4
• Molecular Mass: 400.51118
• Monoisotopic Mass: 400.23620751
• SMILES: c1(OCC(CN2CCCC2)O)c(ccc(c1)CNCCOc1ccccc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCC1)O)CNCCOc1ccccc1
• InChI: InChI=1S/C23H32N2O4/c1-27-22-10-9-19(16-24-11-14-28-21-7-3-2-4-8-21)15-23(22)29-18-20(26)17-25-12-5-6-13-25/h2-4,7-10,15,20,24,26H,5-6,11-14,16-18H2,1H3
• InChIKey: WLZUVVAVWLLSIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxy-5-{[(2-phenoxyethyl)amino]methyl}phenoxy)-3-(pyrrolidin-1-yl)propan-2-ol
• IUPAC Traditional name: 1-(2-methoxy-5-{[(2-phenoxyethyl)amino]methyl}phenoxy)-3-(pyrrolidin-1-yl)propan-2-ol
• Synonyms: 1-(2-methoxy-5-{[(2-phenoxyethyl)amino]methyl}phenoxy)-3-(1-pyrrolidinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078952
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.507142
• LogD (pH = 7.4): -0.395174
• Log P: 2.6544087
• Molar Refractivity: 114.3072 cm^3
• Polarizability: 45.1516 Å^3
• Polar Surface Area: 63.19 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.05
• LOG S: -2.65
• Polar Surface Area: 63.19 Å^2
• Rotatable Bonds: 11