(1H-1,3-benzodiazol-2-ylmethyl)({[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl})methylamine

• ChemBase ID: 388467
• Molecular Formular: C19H19N5O2
• Molecular Mass: 349.38646
• Monoisotopic Mass: 349.15387487
• SMILES: n1c(noc1CN(Cc1nc2c([nH]1)cccc2)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CN(Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C19H19N5O2/c1-24(11-17-20-15-5-3-4-6-16(15)21-17)12-18-22-19(23-26-18)13-7-9-14(25-2)10-8-13/h3-10H,11-12H2,1-2H3,(H,20,21)
• InChIKey: WCPPXKSXWZGOLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-1,3-benzodiazol-2-ylmethyl)({[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl})methylamine
• IUPAC Traditional name: (1H-1,3-benzodiazol-2-ylmethyl)({[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl})methylamine
• Synonyms: (1H-benzimidazol-2-ylmethyl){[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}methylamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.48036
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.881854
• LogD (pH = 7.4): 3.2622173
• Log P: 3.2699697
• Molar Refractivity: 109.2682 cm^3
• Polarizability: 39.194 Å^3
• Polar Surface Area: 80.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.66
• LOG S: -2.98
• Polar Surface Area: 80.07 Å^2
• Rotatable Bonds: 5