N-{2-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]pyridin-3-yl}-2-methylpropanamide

• ChemBase ID: 823013
• Molecular Formular: C18H20ClN3O2
• Molecular Mass: 345.8233
• Monoisotopic Mass: 345.12440458
• SMILES: c12c(cc(c3c(NC(=O)C(C)C)cccn3)cc2Cl)CC(O1)CN
• Canonical SMILES: NCC1Cc2c(O1)c(Cl)cc(c2)c1ncccc1NC(=O)C(C)C
• InChI: InChI=1S/C18H20ClN3O2/c1-10(2)18(23)22-15-4-3-5-21-16(15)11-6-12-7-13(9-20)24-17(12)14(19)8-11/h3-6,8,10,13H,7,9,20H2,1-2H3,(H,22,23)
• InChIKey: SAKQPUDIPGIYGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]pyridin-3-yl}-2-methylpropanamide
• IUPAC Traditional name: N-{2-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]pyridin-3-yl}-2-methylpropanamide
• Synonyms: N-{2-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]pyridin-3-yl}-2-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.321592
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.039712794
• LogD (pH = 7.4): 1.1386274
• Log P: 3.0189269
• Molar Refractivity: 94.9273 cm^3
• Polarizability: 37.743782 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.5
• LOG S: -3.0
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 4