{[2-(adamantan-1-yl)-1,3-thiazol-4-yl]methyl}[1-(furan-2-yl)ethyl]amine

• ChemBase ID: 467174
• Molecular Formular: C20H26N2OS
• Molecular Mass: 342.49824
• Monoisotopic Mass: 342.17658446
• SMILES: C12(c3nc(cs3)CNC(c3occc3)C)CC3CC(C2)CC(C1)C3
• Canonical SMILES: CC(c1ccco1)NCc1csc(n1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C20H26N2OS/c1-13(18-3-2-4-23-18)21-11-17-12-24-19(22-17)20-8-14-5-15(9-20)7-16(6-14)10-20/h2-4,12-16,21H,5-11H2,1H3
• InChIKey: MDDZNHUCCIVPLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(adamantan-1-yl)-1,3-thiazol-4-yl]methyl}[1-(furan-2-yl)ethyl]amine
• IUPAC Traditional name: {[2-(adamantan-1-yl)-1,3-thiazol-4-yl]methyl}[1-(furan-2-yl)ethyl]amine
• Synonyms: N-{[2-(1-adamantyl)-1,3-thiazol-4-yl]methyl}-1-(2-furyl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1757724
• LogD (pH = 7.4): 4.1497426
• Log P: 4.199341
• Molar Refractivity: 95.5998 cm^3
• Polarizability: 37.752625 Å^3
• Polar Surface Area: 38.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.75
• LOG S: -3.89
• Polar Surface Area: 38.06 Å^2
• Rotatable Bonds: 5