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

• ChemBase ID: 323693
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: n1(c2c(c(c1C)CC(=O)NC(CO)C)C(=O)CCC2)Cc1ccccc1
• Canonical SMILES: OCC(NC(=O)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1)C
• InChI: InChI=1S/C21H26N2O3/c1-14(13-24)22-20(26)11-17-15(2)23(12-16-7-4-3-5-8-16)18-9-6-10-19(25)21(17)18/h3-5,7-8,14,24H,6,9-13H2,1-2H3,(H,22,26)
• InChIKey: DDVALQVSCXSKFY-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-hydroxypropan-2-yl)acetamide
• IUPAC Traditional name: 2-(1-benzyl-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl)-N-(1-hydroxypropan-2-yl)acetamide
• Synonyms: 2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-(2-hydroxy-1-methylethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.931102
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0537677
• LogD (pH = 7.4): 2.0537677
• Log P: 2.0537677
• Molar Refractivity: 102.5136 cm^3
• Polarizability: 38.878803 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.08
• LOG S: -4.17
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 6