2-[methyl(2-phenylethyl)amino]-N-[2-(pyridin-2-yl)ethyl]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase ID: 695473
• Molecular Formular: C26H29N3O
• Molecular Mass: 399.52796
• Monoisotopic Mass: 399.23106256
• SMILES: C1(Cc2c(C1)cccc2)(C(=O)NCCc1ncccc1)N(CCc1ccccc1)C
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)NCCc1ccccn1)CCc1ccccc1
• InChI: InChI=1S/C26H29N3O/c1-29(18-15-21-9-3-2-4-10-21)26(19-22-11-5-6-12-23(22)20-26)25(30)28-17-14-24-13-7-8-16-27-24/h2-13,16H,14-15,17-20H2,1H3,(H,28,30)
• InChIKey: AOTSQBUJBBHQHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl(2-phenylethyl)amino]-N-[2-(pyridin-2-yl)ethyl]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC Traditional name: 2-[methyl(2-phenylethyl)amino]-N-[2-(pyridin-2-yl)ethyl]-1,3-dihydroindene-2-carboxamide
• Synonyms: 2-[methyl(2-phenylethyl)amino]-N-[2-(2-pyridinyl)ethyl]-2-indanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.462024
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4245967
• LogD (pH = 7.4): 3.2325141
• Log P: 4.264243
• Molar Refractivity: 121.1793 cm^3
• Polarizability: 47.16353 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.84
• LOG S: -4.09
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 8