2-chloro-N-(2-{[1-(2-fluorophenyl)cyclopropyl]formamido}ethyl)benzamide

• ChemBase ID: 726236
• Molecular Formular: C19H18ClFN2O2
• Molecular Mass: 360.8098232
• Monoisotopic Mass: 360.10408373
• SMILES: C1(CC1)(C(=O)NCCNC(=O)c1c(Cl)cccc1)c1c(F)cccc1
• Canonical SMILES: O=C(c1ccccc1Cl)NCCNC(=O)C1(CC1)c1ccccc1F
• InChI: InChI=1S/C19H18ClFN2O2/c20-15-7-3-1-5-13(15)17(24)22-11-12-23-18(25)19(9-10-19)14-6-2-4-8-16(14)21/h1-8H,9-12H2,(H,22,24)(H,23,25)
• InChIKey: VDMVNGWZAJFCQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-{[1-(2-fluorophenyl)cyclopropyl]formamido}ethyl)benzamide
• IUPAC Traditional name: 2-chloro-N-(2-{[1-(2-fluorophenyl)cyclopropyl]formamido}ethyl)benzamide
• Synonyms: 2-chloro-N-[2-({[1-(2-fluorophenyl)cyclopropyl]carbonyl}amino)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.311136
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.285786
• LogD (pH = 7.4): 3.2857857
• Log P: 3.2857862
• Molar Refractivity: 94.4431 cm^3
• Polarizability: 35.868137 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.55
• LOG S: -4.01
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 6