5-({[1-(cyclohex-1-en-1-yl)ethyl]carbamoyl}amino)-2-fluoro-N-methylbenzamide

• ChemBase ID: 709108
• Molecular Formular: C17H22FN3O2
• Molecular Mass: 319.3738832
• Monoisotopic Mass: 319.16960518
• SMILES: c1(C(=O)NC)c(ccc(NC(=O)NC(C2=CCCCC2)C)c1)F
• Canonical SMILES: CNC(=O)c1cc(ccc1F)NC(=O)NC(C1=CCCCC1)C
• InChI: InChI=1S/C17H22FN3O2/c1-11(12-6-4-3-5-7-12)20-17(23)21-13-8-9-15(18)14(10-13)16(22)19-2/h6,8-11H,3-5,7H2,1-2H3,(H,19,22)(H2,20,21,23)
• InChIKey: KEWCOYFUQMEBPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[1-(cyclohex-1-en-1-yl)ethyl]carbamoyl}amino)-2-fluoro-N-methylbenzamide
• IUPAC Traditional name: 5-({[1-(cyclohex-1-en-1-yl)ethyl]carbamoyl}amino)-2-fluoro-N-methylbenzamide
• Synonyms: 5-({[(1-cyclohex-1-en-1-ylethyl)amino]carbonyl}amino)-2-fluoro-N-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.7453985
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.5213375
• LogD (pH = 7.4): 2.5213358
• Log P: 2.5213375
• Molar Refractivity: 89.6227 cm^3
• Polarizability: 32.631138 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.95
• LOG S: -4.05
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 4