methyl 2-[2-(2-{[1-(furan-2-yl)ethyl]amino}acetamido)-1,3-thiazol-5-yl]acetate

• ChemBase ID: 486215
• Molecular Formular: C14H17N3O4S
• Molecular Mass: 323.36748
• Monoisotopic Mass: 323.09397704
• SMILES: c1(ncc(s1)CC(=O)OC)NC(=O)CNC(c1occc1)C
• Canonical SMILES: COC(=O)Cc1cnc(s1)NC(=O)CNC(c1ccco1)C
• InChI: InChI=1S/C14H17N3O4S/c1-9(11-4-3-5-21-11)15-8-12(18)17-14-16-7-10(22-14)6-13(19)20-2/h3-5,7,9,15H,6,8H2,1-2H3,(H,16,17,18)
• InChIKey: CKUDKVPPFAXLOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[2-(2-{[1-(furan-2-yl)ethyl]amino}acetamido)-1,3-thiazol-5-yl]acetate
• IUPAC Traditional name: methyl 2-[2-(2-{[1-(furan-2-yl)ethyl]amino}acetamido)-1,3-thiazol-5-yl]acetate
• Synonyms: methyl {2-[({[1-(2-furyl)ethyl]amino}acetyl)amino]-1,3-thiazol-5-yl}acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.604772
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.231822
• LogD (pH = 7.4): 1.0599772
• Log P: 1.179826
• Molar Refractivity: 81.0201 cm^3
• Polarizability: 31.070274 Å^3
• Polar Surface Area: 93.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.87
• LOG S: -2.3
• Polar Surface Area: 93.46 Å^2
• Rotatable Bonds: 8