N-cyclopropyl-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-[(5-methylthiophen-2-yl)methyl]propanamide

• ChemBase ID: 319551
• Molecular Formular: C19H20FN3OS
• Molecular Mass: 357.4450032
• Monoisotopic Mass: 357.1311115
• SMILES: n1c([nH]c2c1cc(cc2)F)CCC(=O)N(C1CC1)Cc1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)CN(C(=O)CCc1[nH]c2c(n1)cc(cc2)F)C1CC1
• InChI: InChI=1S/C19H20FN3OS/c1-12-2-6-15(25-12)11-23(14-4-5-14)19(24)9-8-18-21-16-7-3-13(20)10-17(16)22-18/h2-3,6-7,10,14H,4-5,8-9,11H2,1H3,(H,21,22)
• InChIKey: LBZBVWYPWDQGPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-[(5-methylthiophen-2-yl)methyl]propanamide
• IUPAC Traditional name: N-cyclopropyl-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-[(5-methylthiophen-2-yl)methyl]propanamide
• Synonyms: N-cyclopropyl-3-(5-fluoro-1H-benzimidazol-2-yl)-N-[(5-methyl-2-thienyl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.900875
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5021424
• LogD (pH = 7.4): 3.7352445
• Log P: 3.7393227
• Molar Refractivity: 95.9045 cm^3
• Polarizability: 37.67404 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.32
• LOG S: -4.64
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 6