(2S)-2-[2-(6-methyl-2H-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]-4-(methylsulfanyl)butan-1-ol

• ChemBase ID: 565509
• Molecular Formular: C16H20N2O3S
• Molecular Mass: 320.4066
• Monoisotopic Mass: 320.11946351
• SMILES: c1(n(ccn1)[C@@H](CCSC)CO)c1cc2c(cc1C)OCO2
• Canonical SMILES: CSCC[C@H](n1ccnc1c1cc2OCOc2cc1C)CO
• InChI: InChI=1S/C16H20N2O3S/c1-11-7-14-15(21-10-20-14)8-13(11)16-17-4-5-18(16)12(9-19)3-6-22-2/h4-5,7-8,12,19H,3,6,9-10H2,1-2H3/t12-/m0/s1
• InChIKey: ALLWQXBFBPVAKT-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(6-methyl-2H-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]-4-(methylsulfanyl)butan-1-ol
• IUPAC Traditional name: (2S)-2-[2-(6-methyl-2H-1,3-benzodioxol-5-yl)imidazol-1-yl]-4-(methylsulfanyl)butan-1-ol
• Synonyms: (2S)-2-[2-(6-methyl-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]-4-(methylthio)butan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.997644
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0404441
• LogD (pH = 7.4): 2.5979135
• Log P: 2.6177783
• Molar Refractivity: 97.619 cm^3
• Polarizability: 34.440887 Å^3
• Polar Surface Area: 56.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.07
• LOG S: -3.3
• Polar Surface Area: 56.51 Å^2
• Rotatable Bonds: 6