1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-(3-methylthiophen-2-yl)-1H-imidazole

• ChemBase ID: 707832
• Molecular Formular: C18H18N2OS
• Molecular Mass: 310.41332
• Monoisotopic Mass: 310.11398421
• SMILES: c1(n(CC2c3c(CCO2)cccc3)ccn1)c1c(ccs1)C
• Canonical SMILES: Cc1ccsc1c1nccn1CC1OCCc2c1cccc2
• InChI: InChI=1S/C18H18N2OS/c1-13-7-11-22-17(13)18-19-8-9-20(18)12-16-15-5-3-2-4-14(15)6-10-21-16/h2-5,7-9,11,16H,6,10,12H2,1H3
• InChIKey: WMOLUGJSIHXUJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-(3-methylthiophen-2-yl)-1H-imidazole
• IUPAC Traditional name: 1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-(3-methylthiophen-2-yl)imidazole
• Synonyms: 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-(3-methyl-2-thienyl)-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.905407
• LogD (pH = 7.4): 4.1659813
• Log P: 4.1709447
• Molar Refractivity: 99.5781 cm^3
• Polarizability: 34.59065 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.45
• LOG S: -4.41
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 3