2-({2-[methyl(2-phenylethyl)amino]-2,3-dihydro-1H-inden-2-yl}formamido)acetamide

• ChemBase ID: 345259
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: C1(C(=O)NCC(=O)N)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: NC(=O)CNC(=O)C1(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• InChI: InChI=1S/C21H25N3O2/c1-24(12-11-16-7-3-2-4-8-16)21(20(26)23-15-19(22)25)13-17-9-5-6-10-18(17)14-21/h2-10H,11-15H2,1H3,(H2,22,25)(H,23,26)
• InChIKey: WEAHSTXWIOQKIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[methyl(2-phenylethyl)amino]-2,3-dihydro-1H-inden-2-yl}formamido)acetamide
• IUPAC Traditional name: 2-({2-[methyl(2-phenylethyl)amino]-1,3-dihydroinden-2-yl}formamido)acetamide
• Synonyms: N-(2-amino-2-oxoethyl)-2-[methyl(2-phenylethyl)amino]-2-indanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.930055
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.43052107
• LogD (pH = 7.4): 1.3403072
• Log P: 2.1099982
• Molar Refractivity: 102.4532 cm^3
• Polarizability: 39.633747 Å^3
• Polar Surface Area: 75.43 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: 2.34
• LOG S: -1.63
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 7