N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase ID: 517384
• Molecular Formular: C16H22N2O3S
• Molecular Mass: 322.42248
• Monoisotopic Mass: 322.13511357
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCC(Cc1occc1)CO
• Canonical SMILES: OCC(Cc1ccco1)CNC(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C16H22N2O3S/c1-10(2)16-18-11(3)14(22-16)15(20)17-8-12(9-19)7-13-5-4-6-21-13/h4-6,10,12,19H,7-9H2,1-3H3,(H,17,20)
• InChIKey: LSLHGIOEHWBHLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-2-isopropyl-4-methyl-1,3-thiazole-5-carboxamide
• Synonyms: N-[3-(2-furyl)-2-(hydroxymethyl)propyl]-2-isopropyl-4-methyl-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.16
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 2
• Log P: 1.88

JChem

• Molar Refractivity: 86.0742 cm^3
• Polarizability: 32.655727 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.855868
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6685865
• LogD (pH = 7.4): 1.6686436
• Log P: 1.6686445