2-ethyl-N-[3-(1H-indol-1-yl)propyl]-4-methyl-1,3-thiazole-5-carboxamide

• ChemBase ID: 661172
• Molecular Formular: C18H21N3OS
• Molecular Mass: 327.44384
• Monoisotopic Mass: 327.14053331
• SMILES: c1(c(nc(s1)CC)C)C(=O)NCCCn1ccc2c1cccc2
• Canonical SMILES: CCc1nc(c(s1)C(=O)NCCCn1ccc2c1cccc2)C
• InChI: InChI=1S/C18H21N3OS/c1-3-16-20-13(2)17(23-16)18(22)19-10-6-11-21-12-9-14-7-4-5-8-15(14)21/h4-5,7-9,12H,3,6,10-11H2,1-2H3,(H,19,22)
• InChIKey: GKVKONGUJHEPNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-N-[3-(1H-indol-1-yl)propyl]-4-methyl-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: 2-ethyl-N-[3-(indol-1-yl)propyl]-4-methyl-1,3-thiazole-5-carboxamide
• Synonyms: 2-ethyl-N-[3-(1H-indol-1-yl)propyl]-4-methyl-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.911846
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.97781
• LogD (pH = 7.4): 2.9778829
• Log P: 2.9778838
• Molar Refractivity: 93.6223 cm^3
• Polarizability: 36.631508 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.49
• LOG S: -4.57
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 6