[5-chloro-7-(2-methyl-1H-imidazol-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine

• ChemBase ID: 837093
• Molecular Formular: C13H14ClN3O
• Molecular Mass: 263.72276
• Monoisotopic Mass: 263.08253976
• SMILES: c1(c2c3c(cc(c2)Cl)CC(O3)CN)nc([nH]c1)C
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)Cl)c1c[nH]c(n1)C
• InChI: InChI=1S/C13H14ClN3O/c1-7-16-6-12(17-7)11-4-9(14)2-8-3-10(5-15)18-13(8)11/h2,4,6,10H,3,5,15H2,1H3,(H,16,17)
• InChIKey: CLRXTWRHODPWCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-chloro-7-(2-methyl-1H-imidazol-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
• IUPAC Traditional name: [5-chloro-7-(2-methyl-1H-imidazol-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
• Synonyms: 1-[5-chloro-7-(2-methyl-1H-imidazol-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.711976
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0672734
• LogD (pH = 7.4): -0.16031963
• Log P: 1.7599614
• Molar Refractivity: 70.4153 cm^3
• Polarizability: 28.634089 Å^3
• Polar Surface Area: 63.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.59
• LOG S: -1.47
• Polar Surface Area: 63.93 Å^2
• Rotatable Bonds: 2