3-cyano-N-[2-(dimethylamino)-2-(3-methylphenyl)ethyl]benzamide

• ChemBase ID: 531684
• Molecular Formular: C19H21N3O
• Molecular Mass: 307.38954
• Monoisotopic Mass: 307.16846231
• SMILES: C(=O)(NCC(c1cc(ccc1)C)N(C)C)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)C(=O)NCC(c1cccc(c1)C)N(C)C
• InChI: InChI=1S/C19H21N3O/c1-14-6-4-8-16(10-14)18(22(2)3)13-21-19(23)17-9-5-7-15(11-17)12-20/h4-11,18H,13H2,1-3H3,(H,21,23)
• InChIKey: GKRWKMNRZLGMBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyano-N-[2-(dimethylamino)-2-(3-methylphenyl)ethyl]benzamide
• IUPAC Traditional name: 3-cyano-N-[2-(dimethylamino)-2-(3-methylphenyl)ethyl]benzamide
• Synonyms: 3-cyano-N-[2-(dimethylamino)-2-(3-methylphenyl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.423508
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.50868076
• LogD (pH = 7.4): 2.2808127
• Log P: 3.2199645
• Molar Refractivity: 93.0978 cm^3
• Polarizability: 35.249615 Å^3
• Polar Surface Area: 56.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.83
• LOG S: -4.12
• Polar Surface Area: 56.13 Å^2
• Rotatable Bonds: 5