N-(3-aminopropyl)-3-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)propanamide

• ChemBase ID: 861285
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CCC(=O)NCCCN)Cc1ccccc1
• Canonical SMILES: NCCCNC(=O)CCC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C
• InChI: InChI=1S/C22H27N3O2/c1-25-19-11-6-5-10-18(19)22(21(25)27,16-17-8-3-2-4-9-17)13-12-20(26)24-15-7-14-23/h2-6,8-11H,7,12-16,23H2,1H3,(H,24,26)
• InChIKey: NXSMKYIUIWVDSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.85661
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.146441
• LogD (pH = 7.4): -0.42235342
• Log P: 1.8620944
• Molar Refractivity: 106.8738 cm^3
• Polarizability: 41.54124 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.17
• LOG S: -3.72
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 8