2-amino-N-[2-(1H-indol-1-yl)ethyl]-N-methyl-1,3-benzothiazole-5-carboxamide

• ChemBase ID: 545834
• Molecular Formular: C19H18N4OS
• Molecular Mass: 350.43742
• Monoisotopic Mass: 350.12013222
• SMILES: n1c(sc2c1cc(C(=O)N(CCn1ccc3c1cccc3)C)cc2)N
• Canonical SMILES: Nc1sc2c(n1)cc(cc2)C(=O)N(CCn1ccc2c1cccc2)C
• InChI: InChI=1S/C19H18N4OS/c1-22(10-11-23-9-8-13-4-2-3-5-16(13)23)18(24)14-6-7-17-15(12-14)21-19(20)25-17/h2-9,12H,10-11H2,1H3,(H2,20,21)
• InChIKey: YLPKXAPITJKAOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[2-(1H-indol-1-yl)ethyl]-N-methyl-1,3-benzothiazole-5-carboxamide
• IUPAC Traditional name: 2-amino-N-[2-(indol-1-yl)ethyl]-N-methyl-1,3-benzothiazole-5-carboxamide
• Synonyms: 2-amino-N-[2-(1H-indol-1-yl)ethyl]-N-methyl-1,3-benzothiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.232328
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.385212
• LogD (pH = 7.4): 3.3908744
• Log P: 3.390947
• Molar Refractivity: 100.2464 cm^3
• Polarizability: 39.922928 Å^3
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.37
• LOG S: -5.07
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 4