3-[3-({[(4-tert-butyl-1,3-thiazol-2-yl)methyl]amino}methyl)-1H-indol-1-yl]propanamide

• ChemBase ID: 695964
• Molecular Formular: C20H26N4OS
• Molecular Mass: 370.51164
• Monoisotopic Mass: 370.18273247
• SMILES: n1(cc(c2c1cccc2)CNCc1nc(cs1)C(C)(C)C)CCC(=O)N
• Canonical SMILES: NC(=O)CCn1cc(c2c1cccc2)CNCc1scc(n1)C(C)(C)C
• InChI: InChI=1S/C20H26N4OS/c1-20(2,3)17-13-26-19(23-17)11-22-10-14-12-24(9-8-18(21)25)16-7-5-4-6-15(14)16/h4-7,12-13,22H,8-11H2,1-3H3,(H2,21,25)
• InChIKey: UEMZTYIVGTZVGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-({[(4-tert-butyl-1,3-thiazol-2-yl)methyl]amino}methyl)-1H-indol-1-yl]propanamide
• IUPAC Traditional name: 3-[3-({[(4-tert-butyl-1,3-thiazol-2-yl)methyl]amino}methyl)indol-1-yl]propanamide
• Synonyms: 3-[3-({[(4-tert-butyl-1,3-thiazol-2-yl)methyl]amino}methyl)-1H-indol-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.411612
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0637642
• LogD (pH = 7.4): 2.729068
• Log P: 3.149425
• Molar Refractivity: 105.3373 cm^3
• Polarizability: 42.124325 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.19
• LOG S: -3.77
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 8