7-methyl-2-[5-(oxan-2-yl)thiophen-2-yl]-1H-1,3-benzodiazole

• ChemBase ID: 485144
• Molecular Formular: C17H18N2OS
• Molecular Mass: 298.40262
• Monoisotopic Mass: 298.11398421
• SMILES: c1([nH]c2c(n1)cccc2C)c1sc(cc1)C1OCCCC1
• Canonical SMILES: Cc1cccc2c1[nH]c(n2)c1ccc(s1)C1CCCCO1
• InChI: InChI=1S/C17H18N2OS/c1-11-5-4-6-12-16(11)19-17(18-12)15-9-8-14(21-15)13-7-2-3-10-20-13/h4-6,8-9,13H,2-3,7,10H2,1H3,(H,18,19)
• InChIKey: AFMDJQCAXSONPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-2-[5-(oxan-2-yl)thiophen-2-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 4-methyl-2-[5-(oxan-2-yl)thiophen-2-yl]-3H-1,3-benzodiazole
• Synonyms: 7-methyl-2-[5-(tetrahydro-2H-pyran-2-yl)-2-thienyl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.070883
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3642993
• LogD (pH = 7.4): 4.4912014
• Log P: 4.493193
• Molar Refractivity: 95.1646 cm^3
• Polarizability: 34.533104 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.44
• LOG S: -5.17
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 2