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

• ChemBase ID: 502970
• Molecular Formular: C19H25FN4OS
• Molecular Mass: 376.4914032
• Monoisotopic Mass: 376.17331066
• SMILES: N1(C(=O)CCN(Cc2c(nns2)C)CC1C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)Cc1snnc1C)C
• InChI: InChI=1S/C19H25FN4OS/c1-13(2)17-11-23(12-18-14(3)21-22-26-18)9-8-19(25)24(17)10-15-4-6-16(20)7-5-15/h4-7,13,17H,8-12H2,1-3H3
• InChIKey: MSODPBULEBAMGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4510262
• LogD (pH = 7.4): 2.9219065
• Log P: 3.1223156
• Molar Refractivity: 101.9483 cm^3
• Polarizability: 38.715828 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.31
• LOG S: -4.77
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5