4-[2-(dimethylamino)acetamido]-N-(1-phenylbutyl)benzamide

• ChemBase ID: 588028
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: C(=O)(NC(c1ccccc1)CCC)c1ccc(NC(=O)CN(C)C)cc1
• Canonical SMILES: CCCC(c1ccccc1)NC(=O)c1ccc(cc1)NC(=O)CN(C)C
• InChI: InChI=1S/C21H27N3O2/c1-4-8-19(16-9-6-5-7-10-16)23-21(26)17-11-13-18(14-12-17)22-20(25)15-24(2)3/h5-7,9-14,19H,4,8,15H2,1-3H3,(H,22,25)(H,23,26)
• InChIKey: ZKXKLOYULNMBQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(dimethylamino)acetamido]-N-(1-phenylbutyl)benzamide
• IUPAC Traditional name: 4-[2-(dimethylamino)acetamido]-N-(1-phenylbutyl)benzamide
• Synonyms: 4-[(N,N-dimethylglycyl)amino]-N-(1-phenylbutyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.977071
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6507394
• LogD (pH = 7.4): 3.0983233
• Log P: 3.2849102
• Molar Refractivity: 106.4815 cm^3
• Polarizability: 40.209896 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.55
• LOG S: -3.89
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5