3-[2-(aminomethyl)-5-chloro-2,3-dihydro-1-benzofuran-7-yl]-N-(propan-2-yl)benzamide

• ChemBase ID: 849054
• Molecular Formular: C19H21ClN2O2
• Molecular Mass: 344.83524
• Monoisotopic Mass: 344.1291556
• SMILES: c12c(c3cc(C(=O)NC(C)C)ccc3)cc(cc1CC(O2)CN)Cl
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)Cl)c1cccc(c1)C(=O)NC(C)C
• InChI: InChI=1S/C19H21ClN2O2/c1-11(2)22-19(23)13-5-3-4-12(6-13)17-9-15(20)7-14-8-16(10-21)24-18(14)17/h3-7,9,11,16H,8,10,21H2,1-2H3,(H,22,23)
• InChIKey: LYZMXIXATNTLFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(aminomethyl)-5-chloro-2,3-dihydro-1-benzofuran-7-yl]-N-(propan-2-yl)benzamide
• IUPAC Traditional name: 3-[2-(aminomethyl)-5-chloro-2,3-dihydro-1-benzofuran-7-yl]-N-isopropylbenzamide
• Synonyms: 3-[2-(aminomethyl)-5-chloro-2,3-dihydro-1-benzofuran-7-yl]-N-isopropylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.117663
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.25172463
• LogD (pH = 7.4): 1.337055
• Log P: 3.2172158
• Molar Refractivity: 96.5343 cm^3
• Polarizability: 38.40956 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.76
• LOG S: -4.07
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4