1-[2-(3-fluorophenyl)-1,3-benzoxazole-5-carbonyl]-2-methyl-1,4-diazepan-5-one

• ChemBase ID: 577026
• Molecular Formular: C20H18FN3O3
• Molecular Mass: 367.3736232
• Monoisotopic Mass: 367.13321967
• SMILES: n1c(oc2c1cc(C(=O)N1CCC(=O)NCC1C)cc2)c1cc(F)ccc1
• Canonical SMILES: O=C1NCC(N(CC1)C(=O)c1ccc2c(c1)nc(o2)c1cccc(c1)F)C
• InChI: InChI=1S/C20H18FN3O3/c1-12-11-22-18(25)7-8-24(12)20(26)14-5-6-17-16(10-14)23-19(27-17)13-3-2-4-15(21)9-13/h2-6,9-10,12H,7-8,11H2,1H3,(H,22,25)
• InChIKey: TZZDAERHYUMTFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3-fluorophenyl)-1,3-benzoxazole-5-carbonyl]-2-methyl-1,4-diazepan-5-one
• IUPAC Traditional name: 1-[2-(3-fluorophenyl)-1,3-benzoxazole-5-carbonyl]-2-methyl-1,4-diazepan-5-one
• Synonyms: 1-{[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]carbonyl}-2-methyl-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.173394
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1621091
• LogD (pH = 7.4): 2.1621096
• Log P: 2.1621096
• Molar Refractivity: 106.8656 cm^3
• Polarizability: 38.131138 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.22
• LOG S: -2.92
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 2