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

• ChemBase ID: 570242
• Molecular Formular: C20H24FN3O2S
• Molecular Mass: 389.4868632
• Monoisotopic Mass: 389.15732624
• SMILES: c1(nc(sc1)C)C(=O)N1CC(N(C(=O)CC1)Cc1ccc(F)cc1)C(C)C
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)C(=O)c1csc(n1)C)C
• InChI: InChI=1S/C20H24FN3O2S/c1-13(2)18-11-23(20(26)17-12-27-14(3)22-17)9-8-19(25)24(18)10-15-4-6-16(21)7-5-15/h4-7,12-13,18H,8-11H2,1-3H3
• InChIKey: NXQJPACPAGLXKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7940688
• LogD (pH = 7.4): 2.794072
• Log P: 2.794072
• Molar Refractivity: 102.8809 cm^3
• Polarizability: 39.07631 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: 1.74
• LOG S: -3.52
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4