3-(1-2,3-dihydro-1H-inden-5-yl-N-methylformamido)-N-methylbutanamide

• ChemBase ID: 744052
• Molecular Formular: C16H22N2O2
• Molecular Mass: 274.35808
• Monoisotopic Mass: 274.16812795
• SMILES: C(=O)(N(C(CC(=O)NC)C)C)c1cc2c(cc1)CCC2
• Canonical SMILES: CNC(=O)CC(N(C(=O)c1ccc2c(c1)CCC2)C)C
• InChI: InChI=1S/C16H22N2O2/c1-11(9-15(19)17-2)18(3)16(20)14-8-7-12-5-4-6-13(12)10-14/h7-8,10-11H,4-6,9H2,1-3H3,(H,17,19)
• InChIKey: LKYHJSFVJKBAMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-2,3-dihydro-1H-inden-5-yl-N-methylformamido)-N-methylbutanamide
• IUPAC Traditional name: 3-(1-2,3-dihydro-1H-inden-5-yl-N-methylformamido)-N-methylbutanamide
• Synonyms: N-methyl-N-[1-methyl-3-(methylamino)-3-oxopropyl]indane-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.670301
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8272281
• LogD (pH = 7.4): 1.8272283
• Log P: 1.8272283
• Molar Refractivity: 79.7327 cm^3
• Polarizability: 30.05728 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 0.95
• LOG S: -2.01
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4