[5-methyl-7-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine

• ChemBase ID: 315964
• Molecular Formular: C16H18N2O
• Molecular Mass: 254.32692
• Monoisotopic Mass: 254.14191321
• SMILES: c1(c2c(cc(c1)C)CC(O2)CN)c1ncccc1C
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)C)c1ncccc1C
• InChI: InChI=1S/C16H18N2O/c1-10-6-12-8-13(9-17)19-16(12)14(7-10)15-11(2)4-3-5-18-15/h3-7,13H,8-9,17H2,1-2H3
• InChIKey: QUSJDHZSYBSNAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.023699064
• LogD (pH = 7.4): 1.0800908
• Log P: 2.9604924
• Molar Refractivity: 76.1405 cm^3
• Polarizability: 30.890793 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.16
• LOG S: -1.89
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 2