N-(5-chloropyridin-2-yl)-4-{[methyl(oxolan-2-ylmethyl)amino]methyl}benzamide

• ChemBase ID: 390413
• Molecular Formular: C19H22ClN3O2
• Molecular Mass: 359.84988
• Monoisotopic Mass: 359.14005464
• SMILES: C(=O)(Nc1ncc(Cl)cc1)c1ccc(CN(CC2OCCC2)C)cc1
• Canonical SMILES: CN(Cc1ccc(cc1)C(=O)Nc1ccc(cn1)Cl)CC1CCCO1
• InChI: InChI=1S/C19H22ClN3O2/c1-23(13-17-3-2-10-25-17)12-14-4-6-15(7-5-14)19(24)22-18-9-8-16(20)11-21-18/h4-9,11,17H,2-3,10,12-13H2,1H3,(H,21,22,24)
• InChIKey: WUSJXEPLTNIJJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-chloropyridin-2-yl)-4-{[methyl(oxolan-2-ylmethyl)amino]methyl}benzamide
• IUPAC Traditional name: N-(5-chloropyridin-2-yl)-4-{[methyl(oxolan-2-ylmethyl)amino]methyl}benzamide
• Synonyms: N-(5-chloropyridin-2-yl)-4-{[methyl(tetrahydrofuran-2-ylmethyl)amino]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.716658
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7003854
• LogD (pH = 7.4): 2.472826
• Log P: 3.4059463
• Molar Refractivity: 101.3503 cm^3
• Polarizability: 38.298824 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.32
• LOG S: -4.66
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6