2-(4-fluorophenyl)-4-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]morpholine

• ChemBase ID: 590906
• Molecular Formular: C19H22FN3O2S
• Molecular Mass: 375.4602832
• Monoisotopic Mass: 375.14167618
• SMILES: c1(C(=O)N2CC(c3ccc(cc3)F)OCC2)sc(nc1)CN1CCCC1
• Canonical SMILES: Fc1ccc(cc1)C1OCCN(C1)C(=O)c1cnc(s1)CN1CCCC1
• InChI: InChI=1S/C19H22FN3O2S/c20-15-5-3-14(4-6-15)16-12-23(9-10-25-16)19(24)17-11-21-18(26-17)13-22-7-1-2-8-22/h3-6,11,16H,1-2,7-10,12-13H2
• InChIKey: FJEUPSGTEHFWSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-4-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]morpholine
• IUPAC Traditional name: 2-(4-fluorophenyl)-4-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]morpholine
• Synonyms: 2-(4-fluorophenyl)-4-{[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]carbonyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1392342
• LogD (pH = 7.4): 2.1382926
• Log P: 2.1912727
• Molar Refractivity: 98.9067 cm^3
• Polarizability: 37.59664 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.57
• LOG S: -3.28
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4