(1H-1,3-benzodiazol-2-ylmethyl)(1,4-dioxan-2-ylmethyl)methylamine

• ChemBase ID: 830246
• Molecular Formular: C14H19N3O2
• Molecular Mass: 261.31956
• Monoisotopic Mass: 261.14772686
• SMILES: n1c([nH]c2c1cccc2)CN(CC1OCCOC1)C
• Canonical SMILES: CN(Cc1nc2c([nH]1)cccc2)CC1COCCO1
• InChI: InChI=1S/C14H19N3O2/c1-17(8-11-10-18-6-7-19-11)9-14-15-12-4-2-3-5-13(12)16-14/h2-5,11H,6-10H2,1H3,(H,15,16)
• InChIKey: QHQOZGOYHCSDJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-1,3-benzodiazol-2-ylmethyl)(1,4-dioxan-2-ylmethyl)methylamine
• IUPAC Traditional name: (1H-1,3-benzodiazol-2-ylmethyl)(1,4-dioxan-2-ylmethyl)methylamine
• Synonyms: (1H-benzimidazol-2-ylmethyl)(1,4-dioxan-2-ylmethyl)methylamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.480658
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.33826512
• LogD (pH = 7.4): 0.94983214
• Log P: 1.0683583
• Molar Refractivity: 72.6264 cm^3
• Polarizability: 29.717457 Å^3
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.31
• LOG S: -1.22
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 4