N-cyclopropyl-N'-(2-fluoro-5-methylphenyl)-N-[(3-methylthiophen-2-yl)methyl]butanediamide

• ChemBase ID: 367027
• Molecular Formular: C20H23FN2O2S
• Molecular Mass: 374.4722232
• Monoisotopic Mass: 374.14642721
• SMILES: N(Cc1c(ccs1)C)(C1CC1)C(=O)CCC(=O)Nc1c(ccc(c1)C)F
• Canonical SMILES: O=C(Nc1cc(C)ccc1F)CCC(=O)N(C1CC1)Cc1sccc1C
• InChI: InChI=1S/C20H23FN2O2S/c1-13-3-6-16(21)17(11-13)22-19(24)7-8-20(25)23(15-4-5-15)12-18-14(2)9-10-26-18/h3,6,9-11,15H,4-5,7-8,12H2,1-2H3,(H,22,24)
• InChIKey: RCZWPJQLILLXHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-N'-(2-fluoro-5-methylphenyl)-N-[(3-methylthiophen-2-yl)methyl]butanediamide
• IUPAC Traditional name: N-cyclopropyl-N'-(2-fluoro-5-methylphenyl)-N-[(3-methylthiophen-2-yl)methyl]succinamide
• Synonyms: N-cyclopropyl-N'-(2-fluoro-5-methylphenyl)-N-[(3-methyl-2-thienyl)methyl]succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.958689
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.948692
• LogD (pH = 7.4): 3.9486809
• Log P: 3.948692
• Molar Refractivity: 102.4424 cm^3
• Polarizability: 38.19773 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.35
• LOG S: -4.79
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7