7-(2-methoxyethoxy)-4-(3-methyl-1H-indol-2-yl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 482650
• Molecular Formular: C21H22N2O3
• Molecular Mass: 350.41098
• Monoisotopic Mass: 350.16304257
• SMILES: c1([nH]c2c(c1C)cccc2)C1c2c(NC(=O)C1)cc(cc2)OCCOC
• Canonical SMILES: COCCOc1ccc2c(c1)NC(=O)CC2c1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C21H22N2O3/c1-13-15-5-3-4-6-18(15)23-21(13)17-12-20(24)22-19-11-14(7-8-16(17)19)26-10-9-25-2/h3-8,11,17,23H,9-10,12H2,1-2H3,(H,22,24)
• InChIKey: WSFKDWLOZLTGSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-methoxyethoxy)-4-(3-methyl-1H-indol-2-yl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 7-(2-methoxyethoxy)-4-(3-methyl-1H-indol-2-yl)-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 7-(2-methoxyethoxy)-4-(3-methyl-1H-indol-2-yl)-3,4-dihydroquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.393242
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.187026
• LogD (pH = 7.4): 3.1870255
• Log P: 3.187026
• Molar Refractivity: 102.4184 cm^3
• Polarizability: 39.77589 Å^3
• Polar Surface Area: 63.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.12
• LOG S: -4.42
• Polar Surface Area: 63.35 Å^2
• Rotatable Bonds: 5