{5-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-1H-1,3-benzodiazol-2-yl}methanol

• ChemBase ID: 516249
• Molecular Formular: C17H17N3O2
• Molecular Mass: 295.33578
• Monoisotopic Mass: 295.1320768
• SMILES: n1c([nH]c2c1cc(c1c3OC(Cc3ccc1)CN)cc2)CO
• Canonical SMILES: NCC1Cc2c(O1)c(ccc2)c1ccc2c(c1)nc([nH]2)CO
• InChI: InChI=1S/C17H17N3O2/c18-8-12-6-11-2-1-3-13(17(11)22-12)10-4-5-14-15(7-10)20-16(9-21)19-14/h1-5,7,12,21H,6,8-9,18H2,(H,19,20)
• InChIKey: VRMXIKFTSRQBRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-1H-1,3-benzodiazol-2-yl}methanol
• IUPAC Traditional name: {5-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-1H-1,3-benzodiazol-2-yl}methanol
• Synonyms: {5-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-1H-benzimidazol-2-yl}methanol

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 11.061383
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6632171
• LogD (pH = 7.4): -0.5234442
• Log P: 1.2454965
• Molar Refractivity: 83.6404 cm^3
• Polarizability: 35.022503 Å^3
• Polar Surface Area: 84.16 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 3
• Log P: 1.04
• LOG S: -1.23
• Polar Surface Area: 84.16 Å^2