N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2-(2,3-dihydro-1H-indol-1-yl)-2-oxoacetamide

• ChemBase ID: 589290
• Molecular Formular: C20H21N3O2
• Molecular Mass: 335.39964
• Monoisotopic Mass: 335.16337693
• SMILES: N1(C(=O)C(=O)NC(C2CC2)c2nccc(c2)C)c2c(CC1)cccc2
• Canonical SMILES: Cc1ccnc(c1)C(C1CC1)NC(=O)C(=O)N1CCc2c1cccc2
• InChI: InChI=1S/C20H21N3O2/c1-13-8-10-21-16(12-13)18(15-6-7-15)22-19(24)20(25)23-11-9-14-4-2-3-5-17(14)23/h2-5,8,10,12,15,18H,6-7,9,11H2,1H3,(H,22,24)
• InChIKey: XEMHWSIRAJDZHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2-(2,3-dihydro-1H-indol-1-yl)-2-oxoacetamide
• IUPAC Traditional name: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2-(2,3-dihydroindol-1-yl)-2-oxoacetamide
• Synonyms: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2-(2,3-dihydro-1H-indol-1-yl)-2-oxoacetamide

CALCULATED PROPERTIES

JChem

• Polarizability: 36.45964 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 11.730828
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5096138
• LogD (pH = 7.4): 2.5843985
• Log P: 2.585466
• Molar Refractivity: 94.5223 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 1.89
• LOG S: -1.96