6-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-N-propylpyridine-3-carboxamide

• ChemBase ID: 714360
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: c12c(c3ncc(C(=O)NCCC)cc3)cccc2CC(O1)CN
• Canonical SMILES: CCCNC(=O)c1ccc(nc1)c1cccc2c1OC(C2)CN
• InChI: InChI=1S/C18H21N3O2/c1-2-8-20-18(22)13-6-7-16(21-11-13)15-5-3-4-12-9-14(10-19)23-17(12)15/h3-7,11,14H,2,8-10,19H2,1H3,(H,20,22)
• InChIKey: TYNYSPXPXMKVOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-N-propylpyridine-3-carboxamide
• IUPAC Traditional name: 6-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-N-propylpyridine-3-carboxamide
• Synonyms: 6-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-N-propylnicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.879484
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0784404
• LogD (pH = 7.4): 0.0071337335
• Log P: 1.8872963
• Molar Refractivity: 89.3058 cm^3
• Polarizability: 35.670437 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.47
• LOG S: -2.73
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 5