3-{[benzyl(cyclopentyl)carbamoyl]amino}-N,N,2-trimethylbenzamide

• ChemBase ID: 362629
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: C(=O)(N(Cc1ccccc1)C1CCCC1)Nc1c(c(C(=O)N(C)C)ccc1)C
• Canonical SMILES: O=C(N(C1CCCC1)Cc1ccccc1)Nc1cccc(c1C)C(=O)N(C)C
• InChI: InChI=1S/C23H29N3O2/c1-17-20(22(27)25(2)3)14-9-15-21(17)24-23(28)26(19-12-7-8-13-19)16-18-10-5-4-6-11-18/h4-6,9-11,14-15,19H,7-8,12-13,16H2,1-3H3,(H,24,28)
• InChIKey: BWCTUJPKDDMILK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[benzyl(cyclopentyl)carbamoyl]amino}-N,N,2-trimethylbenzamide
• IUPAC Traditional name: 3-{[benzyl(cyclopentyl)carbamoyl]amino}-N,N,2-trimethylbenzamide
• Synonyms: 3-({[benzyl(cyclopentyl)amino]carbonyl}amino)-N,N,2-trimethylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.22347
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2153516
• LogD (pH = 7.4): 4.215351
• Log P: 4.2153516
• Molar Refractivity: 114.3299 cm^3
• Polarizability: 42.693783 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.25
• LOG S: -4.74
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5