2-[methyl(2-phenylethyl)amino]-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase ID: 671069
• Molecular Formular: C22H26N6O
• Molecular Mass: 390.48144
• Monoisotopic Mass: 390.21680948
• SMILES: C1(C(=O)NC(c2nnn[nH]2)C)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)NC(c1nnn[nH]1)C)CCc1ccccc1
• InChI: InChI=1S/C22H26N6O/c1-16(20-24-26-27-25-20)23-21(29)22(14-18-10-6-7-11-19(18)15-22)28(2)13-12-17-8-4-3-5-9-17/h3-11,16H,12-15H2,1-2H3,(H,23,29)(H,24,25,26,27)
• InChIKey: RECKTRZWMHQGFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl(2-phenylethyl)amino]-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC Traditional name: 2-[methyl(2-phenylethyl)amino]-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-1,3-dihydroindene-2-carboxamide
• Synonyms: 2-[methyl(2-phenylethyl)amino]-N-[1-(1H-tetrazol-5-yl)ethyl]-2-indanecarboxamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 115.2405 cm^3
• Polarizability: 43.078777 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 4.04619
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0363635
• LogD (pH = 7.4): 1.1068305
• Log P: 1.0480452

供应商提供(Chembridge)

• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 2
• Log P: 2.69
• LOG S: -4.34