3-(4-methyl-1,3-thiazol-5-yl)-N-(oxolan-2-ylmethyl)-N-[(2E)-3-phenylprop-2-en-1-yl]propanamide

• ChemBase ID: 370062
• Molecular Formular: C21H26N2O2S
• Molecular Mass: 370.50834
• Monoisotopic Mass: 370.17149908
• SMILES: n1c(c(sc1)CCC(=O)N(CC1OCCC1)C/C=C/c1ccccc1)C
• Canonical SMILES: O=C(N(CC1CCCO1)C/C=C/c1ccccc1)CCc1scnc1C
• InChI: InChI=1S/C21H26N2O2S/c1-17-20(26-16-22-17)11-12-21(24)23(15-19-10-6-14-25-19)13-5-9-18-7-3-2-4-8-18/h2-5,7-9,16,19H,6,10-15H2,1H3/b9-5+
• InChIKey: BRSHYJPEZOETFA-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-1,3-thiazol-5-yl)-N-(oxolan-2-ylmethyl)-N-[(2E)-3-phenylprop-2-en-1-yl]propanamide
• IUPAC Traditional name: 3-(4-methyl-1,3-thiazol-5-yl)-N-(oxolan-2-ylmethyl)-N-[(2E)-3-phenylprop-2-en-1-yl]propanamide
• Synonyms: 3-(4-methyl-1,3-thiazol-5-yl)-N-[(2E)-3-phenyl-2-propen-1-yl]-N-(tetrahydro-2-furanylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.371219
• LogD (pH = 7.4): 3.3715482
• Log P: 3.3715525
• Molar Refractivity: 106.5061 cm^3
• Polarizability: 40.712765 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.58
• LOG S: -4.11
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 8