N-[2-(furan-2-yl)-2-hydroxyethyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase ID: 764800
• Molecular Formular: C13H16N2O3S
• Molecular Mass: 280.34274
• Monoisotopic Mass: 280.08816338
• SMILES: n1c(c(sc1)CCC(=O)NCC(c1occc1)O)C
• Canonical SMILES: O=C(CCc1scnc1C)NCC(c1ccco1)O
• InChI: InChI=1S/C13H16N2O3S/c1-9-12(19-8-15-9)4-5-13(17)14-7-10(16)11-3-2-6-18-11/h2-3,6,8,10,16H,4-5,7H2,1H3,(H,14,17)
• InChIKey: SQZPKLNOSCHIGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(furan-2-yl)-2-hydroxyethyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC Traditional name: N-[2-(furan-2-yl)-2-hydroxyethyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• Synonyms: N-[2-(2-furyl)-2-hydroxyethyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.039206
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5489501
• LogD (pH = 7.4): 0.5492782
• Log P: 0.5492834
• Molar Refractivity: 71.3895 cm^3
• Polarizability: 27.431358 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.16
• LOG S: -2.69
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 6