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

• ChemBase ID: 666477
• Molecular Formular: C23H28N2O4
• Molecular Mass: 396.47942
• Monoisotopic Mass: 396.20490739
• SMILES: n1(c2c(c(c1C)CC(=O)NCC1OCCOC1)C(=O)CCC2)Cc1ccccc1
• Canonical SMILES: O=C(Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1)NCC1COCCO1
• InChI: InChI=1S/C23H28N2O4/c1-16-19(12-22(27)24-13-18-15-28-10-11-29-18)23-20(8-5-9-21(23)26)25(16)14-17-6-3-2-4-7-17/h2-4,6-7,18H,5,8-15H2,1H3,(H,24,27)
• InChIKey: ARKNXMDFFZRZBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.403241
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1215858
• LogD (pH = 7.4): 2.1215858
• Log P: 2.1215858
• Molar Refractivity: 111.5907 cm^3
• Polarizability: 42.606163 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: 2.03
• LOG S: -4.27
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 6