4-({4-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]furan-2-yl}methyl)morpholine

• ChemBase ID: 561274
• Molecular Formular: C17H21N3O3S
• Molecular Mass: 347.43194
• Monoisotopic Mass: 347.13036255
• SMILES: c1(C(=O)N2C(c3nccs3)CCC2)cc(oc1)CN1CCOCC1
• Canonical SMILES: O=C(N1CCCC1c1nccs1)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C17H21N3O3S/c21-17(20-4-1-2-15(20)16-18-3-9-24-16)13-10-14(23-12-13)11-19-5-7-22-8-6-19/h3,9-10,12,15H,1-2,4-8,11H2
• InChIKey: HZMSURRLXMGHKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({4-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]furan-2-yl}methyl)morpholine
• IUPAC Traditional name: 4-({4-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]furan-2-yl}methyl)morpholine
• Synonyms: 4-[(4-{[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]carbonyl}-2-furyl)methyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7988037
• LogD (pH = 7.4): 1.1223961
• Log P: 1.1285673
• Molar Refractivity: 91.3722 cm^3
• Polarizability: 34.798122 Å^3
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.09
• LOG S: -3.12
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 4