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

• ChemBase ID: 703192
• Molecular Formular: C23H26N4O
• Molecular Mass: 374.47874
• Monoisotopic Mass: 374.21066147
• SMILES: C1(C(=O)NCc2ncc[nH]2)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)NCc1ncc[nH]1)CCc1ccccc1
• InChI: InChI=1S/C23H26N4O/c1-27(14-11-18-7-3-2-4-8-18)23(15-19-9-5-6-10-20(19)16-23)22(28)26-17-21-24-12-13-25-21/h2-10,12-13H,11,14-17H2,1H3,(H,24,25)(H,26,28)
• InChIKey: SESFMFUYBGAEAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.526045
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.31040463
• LogD (pH = 7.4): 2.0624497
• Log P: 3.118127
• Molar Refractivity: 111.4408 cm^3
• Polarizability: 43.00363 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.88
• LOG S: -4.39
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 7