2-[benzyl(methyl)amino]-N-[(3S)-2-oxoazepan-3-yl]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase ID: 842921
• Molecular Formular: C24H29N3O2
• Molecular Mass: 391.50596
• Monoisotopic Mass: 391.22597718
• SMILES: C1(C(=O)N[C@@H]2C(=O)NCCCC2)(N(Cc2ccccc2)C)Cc2c(C1)cccc2
• Canonical SMILES: O=C1NCCCC[C@@H]1NC(=O)C1(Cc2c(C1)cccc2)N(Cc1ccccc1)C
• InChI: InChI=1S/C24H29N3O2/c1-27(17-18-9-3-2-4-10-18)24(15-19-11-5-6-12-20(19)16-24)23(29)26-21-13-7-8-14-25-22(21)28/h2-6,9-12,21H,7-8,13-17H2,1H3,(H,25,28)(H,26,29)/t21-/m0/s1
• InChIKey: JSVJWGGQEDXGKX-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[benzyl(methyl)amino]-N-[(3S)-2-oxoazepan-3-yl]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC Traditional name: 2-[benzyl(methyl)amino]-N-[(3S)-2-oxoazepan-3-yl]-1,3-dihydroindene-2-carboxamide
• Synonyms: 2-[benzyl(methyl)amino]-N-[(3S)-2-oxo-3-azepanyl]-2-indanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.664808
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7698119
• LogD (pH = 7.4): 2.5137053
• Log P: 3.1073356
• Molar Refractivity: 114.4822 cm^3
• Polarizability: 44.5076 Å^3
• Polar Surface Area: 61.44 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: 3.42
• LOG S: -2.28
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5