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

• ChemBase ID: 388521
• Molecular Formular: C20H24FN3O2S
• Molecular Mass: 389.4868632
• Monoisotopic Mass: 389.15732624
• SMILES: c1(C(=O)N2CC(N(C(=O)CC2)Cc2ccc(F)cc2)C(C)C)c(ncs1)C
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)C(=O)c1scnc1C)C
• InChI: InChI=1S/C20H24FN3O2S/c1-13(2)17-11-23(20(26)19-14(3)22-12-27-19)9-8-18(25)24(17)10-15-4-6-16(21)7-5-15/h4-7,12-13,17H,8-11H2,1-3H3
• InChIKey: FHFJSBZAKGEUOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-fluorophenyl)methyl]-1-(4-methyl-1,3-thiazole-5-carbonyl)-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC Traditional name: 4-[(4-fluorophenyl)methyl]-3-isopropyl-1-(4-methyl-1,3-thiazole-5-carbonyl)-1,4-diazepan-5-one
• Synonyms: 4-(4-fluorobenzyl)-3-isopropyl-1-[(4-methyl-1,3-thiazol-5-yl)carbonyl]-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5489523
• LogD (pH = 7.4): 2.5489664
• Log P: 2.5489666
• Molar Refractivity: 103.1878 cm^3
• Polarizability: 39.078545 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.54
• LOG S: -3.35
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4