N-benzyl-N-methyl-2-({[(2-methyl-1,3-thiazol-5-yl)methyl]amino}methyl)-2,3-dihydro-1H-inden-2-amine

• ChemBase ID: 384893
• Molecular Formular: C23H27N3S
• Molecular Mass: 377.54558
• Monoisotopic Mass: 377.19256888
• SMILES: C1(N(Cc2ccccc2)C)(Cc2c(C1)cccc2)CNCc1sc(nc1)C
• Canonical SMILES: Cc1ncc(s1)CNCC1(Cc2c(C1)cccc2)N(Cc1ccccc1)C
• InChI: InChI=1S/C23H27N3S/c1-18-25-15-22(27-18)14-24-17-23(12-20-10-6-7-11-21(20)13-23)26(2)16-19-8-4-3-5-9-19/h3-11,15,24H,12-14,16-17H2,1-2H3
• InChIKey: QFHIADXSCVWODY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-methyl-2-({[(2-methyl-1,3-thiazol-5-yl)methyl]amino}methyl)-2,3-dihydro-1H-inden-2-amine
• IUPAC Traditional name: N-benzyl-N-methyl-2-({[(2-methyl-1,3-thiazol-5-yl)methyl]amino}methyl)-1,3-dihydroinden-2-amine
• Synonyms: N-benzyl-N-methyl-2-({[(2-methyl-1,3-thiazol-5-yl)methyl]amino}methyl)-2-indanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.68472093
• LogD (pH = 7.4): 2.2061539
• Log P: 4.225568
• Molar Refractivity: 113.6079 cm^3
• Polarizability: 44.13747 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.56
• LOG S: -4.23
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 7