2-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-4,5,6,7-tetramethyl-1H-1,3-benzodiazole

• ChemBase ID: 759910
• Molecular Formular: C17H22N4O
• Molecular Mass: 298.38278
• Monoisotopic Mass: 298.17936134
• SMILES: c1(nc2c([nH]1)c(c(c(c2C)C)C)C)c1n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1c1[nH]c2c(n1)c(C)c(c(c2C)C)C
• InChI: InChI=1S/C17H22N4O/c1-10-11(2)13(4)15-14(12(10)3)19-16(20-15)17-18-6-7-21(17)8-9-22-5/h6-7H,8-9H2,1-5H3,(H,19,20)
• InChIKey: DKADSKQNADXJGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-4,5,6,7-tetramethyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[1-(2-methoxyethyl)imidazol-2-yl]-4,5,6,7-tetramethyl-1H-1,3-benzodiazole
• Synonyms: 2-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-4,5,6,7-tetramethyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.435133
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5357552
• LogD (pH = 7.4): 3.7696135
• Log P: 3.7737353
• Molar Refractivity: 109.0953 cm^3
• Polarizability: 34.247597 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.49
• LOG S: -4.36
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 4