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

• ChemBase ID: 345931
• Molecular Formular: C19H21ClN2O2
• Molecular Mass: 344.83524
• Monoisotopic Mass: 344.1291556
• SMILES: C(=O)(c1c(c2cc3c(OC(C3)CN)c(c2)Cl)cccc1)NC(C)C
• Canonical SMILES: NCC1Cc2c(O1)c(Cl)cc(c2)c1ccccc1C(=O)NC(C)C
• InChI: InChI=1S/C19H21ClN2O2/c1-11(2)22-19(23)16-6-4-3-5-15(16)12-7-13-8-14(10-21)24-18(13)17(20)9-12/h3-7,9,11,14H,8,10,21H2,1-2H3,(H,22,23)
• InChIKey: YPMRQKDFYSYDDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 96.5343 cm^3
• Polarizability: 38.435143 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.579376
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.25172773
• LogD (pH = 7.4): 1.3370744
• Log P: 3.2172158

供应商提供(Chembridge)

• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 2
• Log P: 2.47
• LOG S: -3.82