3-{[1-(1H-indol-2-yl)ethyl](methyl)amino}-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 645580
• Molecular Formular: C17H20N4OS
• Molecular Mass: 328.4319
• Monoisotopic Mass: 328.13578228
• SMILES: c1([nH]c2c(c1)cccc2)C(N(CCC(=O)Nc1nccs1)C)C
• Canonical SMILES: O=C(Nc1nccs1)CCN(C(c1cc2c([nH]1)cccc2)C)C
• InChI: InChI=1S/C17H20N4OS/c1-12(15-11-13-5-3-4-6-14(13)19-15)21(2)9-7-16(22)20-17-18-8-10-23-17/h3-6,8,10-12,19H,7,9H2,1-2H3,(H,18,20,22)
• InChIKey: MZRHBFDHISHQQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(1H-indol-2-yl)ethyl](methyl)amino}-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 3-{[1-(1H-indol-2-yl)ethyl](methyl)amino}-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: 3-[[1-(1H-indol-2-yl)ethyl](methyl)amino]-N-1,3-thiazol-2-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.776718
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.34339383
• LogD (pH = 7.4): 1.2634474
• Log P: 2.7381744
• Molar Refractivity: 93.7265 cm^3
• Polarizability: 36.678936 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.89
• LOG S: -4.06
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6