4-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

• ChemBase ID: 695295
• Molecular Formular: C18H17ClFN3O2S
• Molecular Mass: 393.8628832
• Monoisotopic Mass: 393.0714037
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)N1CC(Cn2nccc2)OCCC1
• Canonical SMILES: O=C(c1sc2c(c1Cl)c(F)ccc2)N1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C18H17ClFN3O2S/c19-16-15-13(20)4-1-5-14(15)26-17(16)18(24)22-7-3-9-25-12(10-22)11-23-8-2-6-21-23/h1-2,4-6,8,12H,3,7,9-11H2
• InChIKey: IBEXACFYPXYQKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane
• IUPAC Traditional name: 4-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
• Synonyms: 4-[(3-chloro-4-fluoro-1-benzothien-2-yl)carbonyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1571274
• LogD (pH = 7.4): 3.1572547
• Log P: 3.1572564
• Molar Refractivity: 109.6777 cm^3
• Polarizability: 38.40462 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.57
• LOG S: -5.12
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 3