(2-{2-methoxy-6-[5-(1H-1,2,3,4-tetrazol-1-yl)-1H-1,3-benzodiazol-2-yl]phenoxy}ethyl)dimethylamine

• ChemBase ID: 561149
• Molecular Formular: C19H21N7O2
• Molecular Mass: 379.41574
• Monoisotopic Mass: 379.17567295
• SMILES: c1(nc2c([nH]1)ccc(n1nnnc1)c2)c1c(c(OC)ccc1)OCCN(C)C
• Canonical SMILES: COc1cccc(c1OCCN(C)C)c1nc2c([nH]1)ccc(c2)n1cnnn1
• InChI: InChI=1S/C19H21N7O2/c1-25(2)9-10-28-18-14(5-4-6-17(18)27-3)19-21-15-8-7-13(11-16(15)22-19)26-12-20-23-24-26/h4-8,11-12H,9-10H2,1-3H3,(H,21,22)
• InChIKey: HWFXZJZYTVQKHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{2-methoxy-6-[5-(1H-1,2,3,4-tetrazol-1-yl)-1H-1,3-benzodiazol-2-yl]phenoxy}ethyl)dimethylamine
• IUPAC Traditional name: (2-{2-methoxy-6-[5-(1,2,3,4-tetrazol-1-yl)-1H-1,3-benzodiazol-2-yl]phenoxy}ethyl)dimethylamine
• Synonyms: (2-{2-methoxy-6-[5-(1H-tetrazol-1-yl)-1H-benzimidazol-2-yl]phenoxy}ethyl)dimethylamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.613519
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.0247637
• LogD (pH = 7.4): 0.7477808
• Log P: 2.0250006
• Molar Refractivity: 117.9505 cm^3
• Polarizability: 42.33511 Å^3
• Polar Surface Area: 93.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.3
• LOG S: -2.92
• Polar Surface Area: 93.98 Å^2
• Rotatable Bonds: 7