3-[3-({[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]amino}methyl)-1H-indol-1-yl]propanamide

• ChemBase ID: 635778
• Molecular Formular: C21H26N4OS
• Molecular Mass: 382.52234
• Monoisotopic Mass: 382.18273247
• SMILES: n1c(sc2c1CCCC2)C(NCc1cn(c2c1cccc2)CCC(=O)N)C
• Canonical SMILES: NC(=O)CCn1cc(c2c1cccc2)CNC(c1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C21H26N4OS/c1-14(21-24-17-7-3-5-9-19(17)27-21)23-12-15-13-25(11-10-20(22)26)18-8-4-2-6-16(15)18/h2,4,6,8,13-14,23H,3,5,7,9-12H2,1H3,(H2,22,26)
• InChIKey: LGIGFYBVIIHRFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-({[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]amino}methyl)-1H-indol-1-yl]propanamide
• IUPAC Traditional name: 3-[3-({[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]amino}methyl)indol-1-yl]propanamide
• Synonyms: 3-[3-({[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]amino}methyl)-1H-indol-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.295485
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.98349583
• LogD (pH = 7.4): 2.6951752
• Log P: 3.2458923
• Molar Refractivity: 108.5338 cm^3
• Polarizability: 43.154102 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: 3
• H Donor: 2
• Log P: 2.25
• LOG S: -3.91
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 7