4-methyl-2-{2-[2-(2,5,7-trimethyl-1H-indol-3-yl)acetamido]ethyl}-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 489524
• Molecular Formular: C20H23N3O3S
• Molecular Mass: 385.47992
• Monoisotopic Mass: 385.14601261
• SMILES: c1(c(nc(s1)CCNC(=O)Cc1c2c([nH]c1C)c(cc(c2)C)C)C)C(=O)O
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cc(C)cc2C)NCCc1sc(c(n1)C)C(=O)O
• InChI: InChI=1S/C20H23N3O3S/c1-10-7-11(2)18-15(8-10)14(12(3)23-18)9-16(24)21-6-5-17-22-13(4)19(27-17)20(25)26/h7-8,23H,5-6,9H2,1-4H3,(H,21,24)(H,25,26)
• InChIKey: ZWIDBYGONFLYCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-{2-[2-(2,5,7-trimethyl-1H-indol-3-yl)acetamido]ethyl}-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 4-methyl-2-{2-[2-(2,5,7-trimethyl-1H-indol-3-yl)acetamido]ethyl}-1,3-thiazole-5-carboxylic acid
• Synonyms: 4-methyl-2-(2-{[(2,5,7-trimethyl-1H-indol-3-yl)acetyl]amino}ethyl)-1,3-thiazole-5-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.044353
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.5422863
• LogD (pH = 7.4): -0.5018382
• Log P: 2.9677312
• Molar Refractivity: 105.8823 cm^3
• Polarizability: 40.873478 Å^3
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.17
• LOG S: -4.72
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 6