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

• ChemBase ID: 376281
• Molecular Formular: C25H27N3O
• Molecular Mass: 385.50138
• Monoisotopic Mass: 385.2154125
• SMILES: C1(C(=O)NCc2cnccc2)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)NCc1cccnc1)CCc1ccccc1
• InChI: InChI=1S/C25H27N3O/c1-28(15-13-20-8-3-2-4-9-20)25(16-22-11-5-6-12-23(22)17-25)24(29)27-19-21-10-7-14-26-18-21/h2-12,14,18H,13,15-17,19H2,1H3,(H,27,29)
• InChIKey: VQANROOHHSVGMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.252414
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0779562
• LogD (pH = 7.4): 2.9140334
• Log P: 3.9457583
• Molar Refractivity: 117.0021 cm^3
• Polarizability: 45.31503 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.56
• LOG S: -3.78
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7