3-(2-amino-1,3-thiazol-4-yl)-N-[3-(1H-indol-1-yl)propyl]propanamide

• ChemBase ID: 642163
• Molecular Formular: C17H20N4OS
• Molecular Mass: 328.4319
• Monoisotopic Mass: 328.13578228
• SMILES: n1c(scc1CCC(=O)NCCCn1ccc2c1cccc2)N
• Canonical SMILES: O=C(CCc1csc(n1)N)NCCCn1ccc2c1cccc2
• InChI: InChI=1S/C17H20N4OS/c18-17-20-14(12-23-17)6-7-16(22)19-9-3-10-21-11-8-13-4-1-2-5-15(13)21/h1-2,4-5,8,11-12H,3,6-7,9-10H2,(H2,18,20)(H,19,22)
• InChIKey: BCMRGZFXYBWGCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-N-[3-(1H-indol-1-yl)propyl]propanamide
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-N-[3-(indol-1-yl)propyl]propanamide
• Synonyms: 3-(2-amino-1,3-thiazol-4-yl)-N-[3-(1H-indol-1-yl)propyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.643807
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.983328
• LogD (pH = 7.4): 2.0436187
• Log P: 2.0444477
• Molar Refractivity: 92.5814 cm^3
• Polarizability: 36.2822 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.99
• LOG S: -3.29
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 7