[(5-methoxy-3-methyl-1H-indol-2-yl)methyl](methyl)[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amine

• ChemBase ID: 661491
• Molecular Formular: C18H23N3OS
• Molecular Mass: 329.45972
• Monoisotopic Mass: 329.15618337
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN(CCc1c(ncs1)C)C
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CN(CCc1scnc1C)C
• InChI: InChI=1S/C18H23N3OS/c1-12-15-9-14(22-4)5-6-16(15)20-17(12)10-21(3)8-7-18-13(2)19-11-23-18/h5-6,9,11,20H,7-8,10H2,1-4H3
• InChIKey: NESUAKMBMXGRBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-methoxy-3-methyl-1H-indol-2-yl)methyl](methyl)[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amine
• IUPAC Traditional name: [(5-methoxy-3-methyl-1H-indol-2-yl)methyl](methyl)[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amine
• Synonyms: N-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-N-methyl-2-(4-methyl-1,3-thiazol-5-yl)ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.04299
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.050727725
• LogD (pH = 7.4): 1.6674281
• Log P: 3.2248926
• Molar Refractivity: 96.1311 cm^3
• Polarizability: 37.754307 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.06
• LOG S: -3.2
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 6