N-[(5-chloro-2-propoxyphenyl)methyl]-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

• ChemBase ID: 734165
• Molecular Formular: C20H21ClN2O3
• Molecular Mass: 372.84534
• Monoisotopic Mass: 372.12407022
• SMILES: C1(=O)NC(c2c1cccc2)CC(=O)NCc1c(ccc(c1)Cl)OCCC
• Canonical SMILES: CCCOc1ccc(cc1CNC(=O)CC1NC(=O)c2c1cccc2)Cl
• InChI: InChI=1S/C20H21ClN2O3/c1-2-9-26-18-8-7-14(21)10-13(18)12-22-19(24)11-17-15-5-3-4-6-16(15)20(25)23-17/h3-8,10,17H,2,9,11-12H2,1H3,(H,22,24)(H,23,25)
• InChIKey: QNIUZVDCGMVOSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-chloro-2-propoxyphenyl)methyl]-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide
• IUPAC Traditional name: N-[(5-chloro-2-propoxyphenyl)methyl]-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide
• Synonyms: N-(5-chloro-2-propoxybenzyl)-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.072265
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0404627
• LogD (pH = 7.4): 3.0404627
• Log P: 3.040463
• Molar Refractivity: 100.914 cm^3
• Polarizability: 38.668804 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.53
• LOG S: -4.08
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 7