N-[3-(1,3-benzoxazol-2-yl)propyl]-2-(dimethylamino)-2-(4-fluorophenyl)acetamide

• ChemBase ID: 452193
• Molecular Formular: C20H22FN3O2
• Molecular Mass: 355.4059832
• Monoisotopic Mass: 355.16960518
• SMILES: n1c(oc2c1cccc2)CCCNC(=O)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: Fc1ccc(cc1)C(C(=O)NCCCc1nc2c(o1)cccc2)N(C)C
• InChI: InChI=1S/C20H22FN3O2/c1-24(2)19(14-9-11-15(21)12-10-14)20(25)22-13-5-8-18-23-16-6-3-4-7-17(16)26-18/h3-4,6-7,9-12,19H,5,8,13H2,1-2H3,(H,22,25)
• InChIKey: CRJTVLCUBRPBEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1,3-benzoxazol-2-yl)propyl]-2-(dimethylamino)-2-(4-fluorophenyl)acetamide
• IUPAC Traditional name: N-[3-(1,3-benzoxazol-2-yl)propyl]-2-(dimethylamino)-2-(4-fluorophenyl)acetamide
• Synonyms: N-[3-(1,3-benzoxazol-2-yl)propyl]-2-(dimethylamino)-2-(4-fluorophenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.54826
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3106053
• LogD (pH = 7.4): 2.684223
• Log P: 2.8339508
• Molar Refractivity: 97.425 cm^3
• Polarizability: 38.68794 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.18
• LOG S: -4.51
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 7