N-[3-({[2-(2,3-dihydro-1H-indol-1-yl)ethyl]carbamoyl}amino)-4-methylphenyl]-2-methoxyacetamide

• ChemBase ID: 505922
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: N1(c2c(CC1)cccc2)CCNC(=O)Nc1cc(NC(=O)COC)ccc1C
• Canonical SMILES: COCC(=O)Nc1ccc(c(c1)NC(=O)NCCN1CCc2c1cccc2)C
• InChI: InChI=1S/C21H26N4O3/c1-15-7-8-17(23-20(26)14-28-2)13-18(15)24-21(27)22-10-12-25-11-9-16-5-3-4-6-19(16)25/h3-8,13H,9-12,14H2,1-2H3,(H,23,26)(H2,22,24,27)
• InChIKey: WYGYRXVPZYJKFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-({[2-(2,3-dihydro-1H-indol-1-yl)ethyl]carbamoyl}amino)-4-methylphenyl]-2-methoxyacetamide
• IUPAC Traditional name: N-[3-({[2-(2,3-dihydroindol-1-yl)ethyl]carbamoyl}amino)-4-methylphenyl]-2-methoxyacetamide
• Synonyms: N-{3-[({[2-(2,3-dihydro-1H-indol-1-yl)ethyl]amino}carbonyl)amino]-4-methylphenyl}-2-methoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.907628
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.620477
• LogD (pH = 7.4): 2.6276565
• Log P: 2.6277502
• Molar Refractivity: 112.6792 cm^3
• Polarizability: 40.979546 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.78
• LOG S: -4.36
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 7