1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-4-(4,4,4-trifluorobutanoyl)-1,4-diazepan-2-one

• ChemBase ID: 492204
• Molecular Formular: C20H23F3N4O3S
• Molecular Mass: 456.4818296
• Monoisotopic Mass: 456.14429628
• SMILES: N1(C(=O)CN(C(=O)CCC(F)(F)F)CC(C1)OCc1ccncc1)Cc1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)CN1CC(OCc2ccncc2)CN(CC1=O)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C20H23F3N4O3S/c1-14-25-16(13-31-14)8-26-9-17(30-12-15-3-6-24-7-4-15)10-27(11-19(26)29)18(28)2-5-20(21,22)23/h3-4,6-7,13,17H,2,5,8-12H2,1H3
• InChIKey: SCHCHYALFLWYSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-4-(4,4,4-trifluorobutanoyl)-1,4-diazepan-2-one
• IUPAC Traditional name: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-4-(4,4,4-trifluorobutanoyl)-1,4-diazepan-2-one
• Synonyms: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(4-pyridinylmethoxy)-4-(4,4,4-trifluorobutanoyl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.385216
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.7011831
• LogD (pH = 7.4): 0.8050492
• Log P: 0.8065925
• Molar Refractivity: 106.9106 cm^3
• Polarizability: 40.6494 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.41
• LOG S: -2.01
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7