N-(2-methoxyethyl)-N-[(4-methylphenyl)methyl]-4-[(2-methylpropanamido)methyl]benzamide

• ChemBase ID: 700176
• Molecular Formular: C23H30N2O3
• Molecular Mass: 382.4959
• Monoisotopic Mass: 382.22564283
• SMILES: C(=O)(N(Cc1ccc(cc1)C)CCOC)c1ccc(CNC(=O)C(C)C)cc1
• Canonical SMILES: COCCN(C(=O)c1ccc(cc1)CNC(=O)C(C)C)Cc1ccc(cc1)C
• InChI: InChI=1S/C23H30N2O3/c1-17(2)22(26)24-15-19-9-11-21(12-10-19)23(27)25(13-14-28-4)16-20-7-5-18(3)6-8-20/h5-12,17H,13-16H2,1-4H3,(H,24,26)
• InChIKey: OROXUUIDOMFEBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-N-[(4-methylphenyl)methyl]-4-[(2-methylpropanamido)methyl]benzamide
• IUPAC Traditional name: N-(2-methoxyethyl)-N-[(4-methylphenyl)methyl]-4-[(2-methylpropanamido)methyl]benzamide
• Synonyms: 4-[(isobutyrylamino)methyl]-N-(2-methoxyethyl)-N-(4-methylbenzyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.274031
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6502943
• LogD (pH = 7.4): 3.6502943
• Log P: 3.6502943
• Molar Refractivity: 112.7457 cm^3
• Polarizability: 42.985413 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.1
• LOG S: -4.64
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 9