5-({[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]carbamoyl}amino)-2-fluoro-N-methylbenzamide

• ChemBase ID: 832613
• Molecular Formular: C16H18FN5O3
• Molecular Mass: 347.3442232
• Monoisotopic Mass: 347.13936768
• SMILES: n1c(noc1CCNC(=O)Nc1cc(C(=O)NC)c(cc1)F)C1CC1
• Canonical SMILES: CNC(=O)c1cc(ccc1F)NC(=O)NCCc1onc(n1)C1CC1
• InChI: InChI=1S/C16H18FN5O3/c1-18-15(23)11-8-10(4-5-12(11)17)20-16(24)19-7-6-13-21-14(22-25-13)9-2-3-9/h4-5,8-9H,2-3,6-7H2,1H3,(H,18,23)(H2,19,20,24)
• InChIKey: JKBPYPKBYORERF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]carbamoyl}amino)-2-fluoro-N-methylbenzamide
• IUPAC Traditional name: 5-({[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]carbamoyl}amino)-2-fluoro-N-methylbenzamide
• Synonyms: 5-[({[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]amino}carbonyl)amino]-2-fluoro-N-methylbenzamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.754138
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5592784
• LogD (pH = 7.4): 1.5592767
• Log P: 1.5592785
• Molar Refractivity: 89.9646 cm^3
• Polarizability: 32.138706 Å^3
• Polar Surface Area: 109.15 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 3
• Log P: -0.04
• LOG S: -3.01
• Polar Surface Area: 109.15 Å^2