N-[(2-propyl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1H-inden-2-amine

• ChemBase ID: 778737
• Molecular Formular: C16H20N2S
• Molecular Mass: 272.4084
• Monoisotopic Mass: 272.13471965
• SMILES: n1c(csc1CCC)CNC1Cc2c(C1)cccc2
• Canonical SMILES: CCCc1scc(n1)CNC1Cc2c(C1)cccc2
• InChI: InChI=1S/C16H20N2S/c1-2-5-16-18-15(11-19-16)10-17-14-8-12-6-3-4-7-13(12)9-14/h3-4,6-7,11,14,17H,2,5,8-10H2,1H3
• InChIKey: VBJILSINYVQTCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-propyl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1H-inden-2-amine
• IUPAC Traditional name: N-[(2-propyl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1H-inden-2-amine
• Synonyms: 2,3-dihydro-1H-inden-2-yl[(2-propyl-1,3-thiazol-4-yl)methyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.98342097
• LogD (pH = 7.4): 2.7000291
• Log P: 3.6528184
• Molar Refractivity: 80.0082 cm^3
• Polarizability: 31.149467 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.39
• LOG S: -3.08
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 5