N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide

• ChemBase ID: 551393
• Molecular Formular: C18H21FN2OS
• Molecular Mass: 332.4355432
• Monoisotopic Mass: 332.13586252
• SMILES: C1(CC1)(C(=O)NCCCc1nc(c(s1)C)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)NCCCc1sc(c(n1)C)C
• InChI: InChI=1S/C18H21FN2OS/c1-12-13(2)23-16(21-12)4-3-11-20-17(22)18(9-10-18)14-5-7-15(19)8-6-14/h5-8H,3-4,9-11H2,1-2H3,(H,20,22)
• InChIKey: SIDCJLLZONWSPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide
• IUPAC Traditional name: N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide
• Synonyms: N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-1-(4-fluorophenyl)cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.72478
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5638041
• LogD (pH = 7.4): 3.5650258
• Log P: 3.5650415
• Molar Refractivity: 89.8244 cm^3
• Polarizability: 34.26091 Å^3
• Polar Surface Area: 41.99 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: -4.46
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 6