{7-[6-(propan-2-yl)pyridazin-3-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine

• ChemBase ID: 684518
• Molecular Formular: C16H19N3O
• Molecular Mass: 269.34156
• Monoisotopic Mass: 269.15281224
• SMILES: c12c(c3nnc(cc3)C(C)C)cccc2CC(O1)CN
• Canonical SMILES: NCC1Oc2c(C1)cccc2c1ccc(nn1)C(C)C
• InChI: InChI=1S/C16H19N3O/c1-10(2)14-6-7-15(19-18-14)13-5-3-4-11-8-12(9-17)20-16(11)13/h3-7,10,12H,8-9,17H2,1-2H3
• InChIKey: FCBSTVSIOIKSMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {7-[6-(propan-2-yl)pyridazin-3-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• IUPAC Traditional name: [7-(6-isopropylpyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
• Synonyms: 1-[7-(6-isopropylpyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6370478
• LogD (pH = 7.4): 0.44860703
• Log P: 2.3287718
• Molar Refractivity: 79.7143 cm^3
• Polarizability: 31.898527 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.09
• LOG S: -1.09
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 3