N-[1-(2-chlorophenyl)cyclopropyl]-2-methyl-2-(thiophen-2-ylformamido)propanamide

• ChemBase ID: 834097
• Molecular Formular: C18H19ClN2O2S
• Molecular Mass: 362.87366
• Monoisotopic Mass: 362.08557654
• SMILES: C1(NC(=O)C(NC(=O)c2sccc2)(C)C)(c2c(Cl)cccc2)CC1
• Canonical SMILES: O=C(c1cccs1)NC(C(=O)NC1(CC1)c1ccccc1Cl)(C)C
• InChI: InChI=1S/C18H19ClN2O2S/c1-17(2,20-15(22)14-8-5-11-24-14)16(23)21-18(9-10-18)12-6-3-4-7-13(12)19/h3-8,11H,9-10H2,1-2H3,(H,20,22)(H,21,23)
• InChIKey: YEFFEFKLNBPTCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2-chlorophenyl)cyclopropyl]-2-methyl-2-(thiophen-2-ylformamido)propanamide
• IUPAC Traditional name: N-[1-(2-chlorophenyl)cyclopropyl]-2-methyl-2-(thiophen-2-ylformamido)propanamide
• Synonyms: N-(2-{[1-(2-chlorophenyl)cyclopropyl]amino}-1,1-dimethyl-2-oxoethyl)thiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.24675
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.5745413
• LogD (pH = 7.4): 3.574536
• Log P: 3.5745416
• Molar Refractivity: 95.4519 cm^3
• Polarizability: 36.696774 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.4
• LOG S: -4.75
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 5