4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-[(4-fluorophenyl)methyl]-2-(propan-2-yl)-1,4-diazepane

• ChemBase ID: 677715
• Molecular Formular: C21H30FN3S
• Molecular Mass: 375.5464032
• Monoisotopic Mass: 375.2144472
• SMILES: N1(C(CN(Cc2nc(sc2)CC)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CCc1scc(n1)CN1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H30FN3S/c1-4-21-23-19(15-26-21)13-24-10-5-11-25(20(14-24)16(2)3)12-17-6-8-18(22)9-7-17/h6-9,15-16,20H,4-5,10-14H2,1-3H3
• InChIKey: USUAAQSQDRWVSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-[(4-fluorophenyl)methyl]-2-(propan-2-yl)-1,4-diazepane
• IUPAC Traditional name: 4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-[(4-fluorophenyl)methyl]-2-isopropyl-1,4-diazepane
• Synonyms: 4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-(4-fluorobenzyl)-2-isopropyl-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3003505
• LogD (pH = 7.4): 2.9260073
• Log P: 4.5568323
• Molar Refractivity: 107.5134 cm^3
• Polarizability: 41.68012 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.99
• LOG S: -4.34
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 6