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

• ChemBase ID: 471712
• Molecular Formular: C18H19N3O2
• Molecular Mass: 309.36236
• Monoisotopic Mass: 309.14772686
• SMILES: c1(nc2c(n1CCO)cccc2)c1c2OC(Cc2ccc1)CN
• Canonical SMILES: OCCn1c(nc2c1cccc2)c1cccc2c1OC(C2)CN
• InChI: InChI=1S/C18H19N3O2/c19-11-13-10-12-4-3-5-14(17(12)23-13)18-20-15-6-1-2-7-16(15)21(18)8-9-22/h1-7,13,22H,8-11,19H2
• InChIKey: UWHWPJSJIHIQFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.452305
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0628225
• LogD (pH = 7.4): 0.0818718
• Log P: 1.9628488
• Molar Refractivity: 98.6519 cm^3
• Polarizability: 36.085644 Å^3
• Polar Surface Area: 73.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.93
• LOG S: -2.1
• Polar Surface Area: 73.3 Å^2
• Rotatable Bonds: 4