2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N,N-bis(2-hydroxyethyl)acetamide

• ChemBase ID: 695308
• Molecular Formular: C22H26N2O4
• Molecular Mass: 382.45284
• Monoisotopic Mass: 382.18925732
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)N(CCO)CCO)Cc1ccccc1
• Canonical SMILES: OCCN(C(=O)CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)CCO
• InChI: InChI=1S/C22H26N2O4/c1-23-19-10-6-5-9-18(19)22(21(23)28,15-17-7-3-2-4-8-17)16-20(27)24(11-13-25)12-14-26/h2-10,25-26H,11-16H2,1H3
• InChIKey: RERWEHQXOAHOIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N,N-bis(2-hydroxyethyl)acetamide
• IUPAC Traditional name: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N,N-bis(2-hydroxyethyl)acetamide
• Synonyms: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N,N-bis(2-hydroxyethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.273095
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9980218
• LogD (pH = 7.4): 0.99802184
• Log P: 0.99802184
• Molar Refractivity: 106.9389 cm^3
• Polarizability: 41.2519 Å^3
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.95
• LOG S: -3.65
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 8