N-(1,4-dioxan-2-ylmethyl)-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide

• ChemBase ID: 499862
• Molecular Formular: C21H32N2O4
• Molecular Mass: 376.48978
• Monoisotopic Mass: 376.23620751
• SMILES: c12c(n(c(c1CC(=O)NCC1OCCOC1)C)CCC)CC(CC2=O)(C)C
• Canonical SMILES: CCCn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)NCC1COCCO1
• InChI: InChI=1S/C21H32N2O4/c1-5-6-23-14(2)16(20-17(23)10-21(3,4)11-18(20)24)9-19(25)22-12-15-13-26-7-8-27-15/h15H,5-13H2,1-4H3,(H,22,25)
• InChIKey: QYCSEXPDCSWRSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,4-dioxan-2-ylmethyl)-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide
• IUPAC Traditional name: N-(1,4-dioxan-2-ylmethyl)-2-(2,6,6-trimethyl-4-oxo-1-propyl-5,7-dihydroindol-3-yl)acetamide
• Synonyms: N-(1,4-dioxan-2-ylmethyl)-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.600602
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8635092
• LogD (pH = 7.4): 1.8635093
• Log P: 1.8635093
• Molar Refractivity: 105.2744 cm^3
• Polarizability: 40.38835 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.35
• LOG S: -4.37
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4