4-[2-(3-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}phenoxy)ethyl]morpholine

• ChemBase ID: 643275
• Molecular Formular: C20H27N3O2S
• Molecular Mass: 373.51228
• Monoisotopic Mass: 373.18239812
• SMILES: N1(C(c2nccs2)CCC1)Cc1cc(OCCN2CCOCC2)ccc1
• Canonical SMILES: O1CCN(CC1)CCOc1cccc(c1)CN1CCCC1c1nccs1
• InChI: InChI=1S/C20H27N3O2S/c1-3-17(16-23-7-2-5-19(23)20-21-6-14-26-20)15-18(4-1)25-13-10-22-8-11-24-12-9-22/h1,3-4,6,14-15,19H,2,5,7-13,16H2
• InChIKey: HPRIWSVUCRMIOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(3-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}phenoxy)ethyl]morpholine
• IUPAC Traditional name: 4-[2-(3-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}phenoxy)ethyl]morpholine
• Synonyms: 4-[2-(3-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}phenoxy)ethyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.26480946
• LogD (pH = 7.4): 2.3278017
• Log P: 2.6313014
• Molar Refractivity: 104.5918 cm^3
• Polarizability: 40.91387 Å^3
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.01
• LOG S: -2.63
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 7