N-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase ID: 727315
• Molecular Formular: C17H25N3O2S
• Molecular Mass: 335.4643
• Monoisotopic Mass: 335.16674806
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCC(c1oc(cc1)C)N(C)C
• Canonical SMILES: CN(C(c1ccc(o1)C)CNC(=O)c1sc(nc1C)C(C)C)C
• InChI: InChI=1S/C17H25N3O2S/c1-10(2)17-19-12(4)15(23-17)16(21)18-9-13(20(5)6)14-8-7-11(3)22-14/h7-8,10,13H,9H2,1-6H3,(H,18,21)
• InChIKey: ZTKLDIHBTMQUFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: N-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-2-isopropyl-4-methyl-1,3-thiazole-5-carboxamide
• Synonyms: N-[2-(dimethylamino)-2-(5-methyl-2-furyl)ethyl]-2-isopropyl-4-methyl-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 2.59
• LOG S: -3.86

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.845551
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.33851135
• LogD (pH = 7.4): 2.003484
• Log P: 2.399444
• Molar Refractivity: 93.1017 cm^3
• Polarizability: 35.290398 Å^3
• Polar Surface Area: 58.37 Å^2