2-[4-methoxy-3-(methoxymethyl)phenyl]-6-methyl-1H-1,3-benzodiazole

• ChemBase ID: 552790
• Molecular Formular: C17H18N2O2
• Molecular Mass: 282.33702
• Monoisotopic Mass: 282.13682783
• SMILES: c1(nc2c([nH]1)cc(cc2)C)c1cc(c(cc1)OC)COC
• Canonical SMILES: COCc1cc(ccc1OC)c1[nH]c2c(n1)ccc(c2)C
• InChI: InChI=1S/C17H18N2O2/c1-11-4-6-14-15(8-11)19-17(18-14)12-5-7-16(21-3)13(9-12)10-20-2/h4-9H,10H2,1-3H3,(H,18,19)
• InChIKey: LPKRRPWLERVZQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-methoxy-3-(methoxymethyl)phenyl]-6-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[4-methoxy-3-(methoxymethyl)phenyl]-5-methyl-3H-1,3-benzodiazole
• Synonyms: 2-[4-methoxy-3-(methoxymethyl)phenyl]-6-methyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.767547
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2709844
• LogD (pH = 7.4): 3.5115428
• Log P: 3.5158012
• Molar Refractivity: 93.1416 cm^3
• Polarizability: 33.603466 Å^3
• Polar Surface Area: 47.14 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: 3.96
• LOG S: -4.64
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 4