6-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]pyridine-3-carboxamide

• ChemBase ID: 334701
• Molecular Formular: C15H14ClN3O2
• Molecular Mass: 303.74356
• Monoisotopic Mass: 303.07745438
• SMILES: c12c(cc(cc2Cl)c2ncc(C(=O)N)cc2)CC(O1)CN
• Canonical SMILES: NCC1Cc2c(O1)c(Cl)cc(c2)c1ccc(cn1)C(=O)N
• InChI: InChI=1S/C15H14ClN3O2/c16-12-5-9(3-10-4-11(6-17)21-14(10)12)13-2-1-8(7-19-13)15(18)20/h1-3,5,7,11H,4,6,17H2,(H2,18,20)
• InChIKey: CRNADNRDRCLEKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]pyridine-3-carboxamide
• Synonyms: 6-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.515861
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5786697
• LogD (pH = 7.4): -0.4917706
• Log P: 1.3883345
• Molar Refractivity: 79.9413 cm^3
• Polarizability: 32.015244 Å^3
• Polar Surface Area: 91.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.96
• LOG S: -2.23
• Polar Surface Area: 91.23 Å^2
• Rotatable Bonds: 3