N-[7-methoxy-4-(1-methyl-1H-indol-2-yl)-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]butanamide

• ChemBase ID: 611685
• Molecular Formular: C23H25N3O3
• Molecular Mass: 391.4629
• Monoisotopic Mass: 391.18959168
• SMILES: c1(n(c2c(c1)cccc2)C)C1c2c(NC(=O)C1)cc(c(c2)NC(=O)CCC)OC
• Canonical SMILES: CCCC(=O)Nc1cc2c(cc1OC)NC(=O)CC2c1cc2c(n1C)cccc2
• InChI: InChI=1S/C23H25N3O3/c1-4-7-22(27)25-18-11-15-16(12-23(28)24-17(15)13-21(18)29-3)20-10-14-8-5-6-9-19(14)26(20)2/h5-6,8-11,13,16H,4,7,12H2,1-3H3,(H,24,28)(H,25,27)
• InChIKey: HJKVYVKZFASFIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[7-methoxy-4-(1-methyl-1H-indol-2-yl)-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]butanamide
• IUPAC Traditional name: N-[7-methoxy-4-(1-methylindol-2-yl)-2-oxo-3,4-dihydro-1H-quinolin-6-yl]butanamide
• Synonyms: N-[7-methoxy-4-(1-methyl-1H-indol-2-yl)-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.487564
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.327071
• LogD (pH = 7.4): 3.3270676
• Log P: 3.327071
• Molar Refractivity: 115.3213 cm^3
• Polarizability: 43.954643 Å^3
• Polar Surface Area: 72.36 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: 2.92
• LOG S: -4.55
• Polar Surface Area: 72.36 Å^2
• Rotatable Bonds: 5