1-[2-(dimethylamino)-2-(3-methylphenyl)acetamido]-N-methylcyclohexane-1-carboxamide

• ChemBase ID: 709728
• Molecular Formular: C19H29N3O2
• Molecular Mass: 331.45246
• Monoisotopic Mass: 331.22597718
• SMILES: C(=O)(NC1(C(=O)NC)CCCCC1)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: CNC(=O)C1(CCCCC1)NC(=O)C(c1cccc(c1)C)N(C)C
• InChI: InChI=1S/C19H29N3O2/c1-14-9-8-10-15(13-14)16(22(3)4)17(23)21-19(18(24)20-2)11-6-5-7-12-19/h8-10,13,16H,5-7,11-12H2,1-4H3,(H,20,24)(H,21,23)
• InChIKey: ARYQFJWECFSCKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(dimethylamino)-2-(3-methylphenyl)acetamido]-N-methylcyclohexane-1-carboxamide
• IUPAC Traditional name: 1-[2-(dimethylamino)-2-(3-methylphenyl)acetamido]-N-methylcyclohexane-1-carboxamide
• Synonyms: 1-{[(dimethylamino)(3-methylphenyl)acetyl]amino}-N-methylcyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.646051
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8908054
• LogD (pH = 7.4): 2.2937016
• Log P: 2.4568715
• Molar Refractivity: 96.0482 cm^3
• Polarizability: 37.400696 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.09
• LOG S: -3.4
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5