2-(1H-imidazol-1-yl)-1-{2-[5-(1,4-oxazepane-4-carbonyl)thiophen-2-yl]pyrrolidin-1-yl}ethan-1-one

• ChemBase ID: 678861
• Molecular Formular: C19H24N4O3S
• Molecular Mass: 388.48386
• Monoisotopic Mass: 388.15691165
• SMILES: N1(C(=O)Cn2cncc2)C(c2sc(C(=O)N3CCCOCC3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)N1CCOCCC1)Cn1ccnc1
• InChI: InChI=1S/C19H24N4O3S/c24-18(13-21-9-6-20-14-21)23-8-1-3-15(23)16-4-5-17(27-16)19(25)22-7-2-11-26-12-10-22/h4-6,9,14-15H,1-3,7-8,10-13H2
• InChIKey: XFLQQLGBVKEFPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-1-yl)-1-{2-[5-(1,4-oxazepane-4-carbonyl)thiophen-2-yl]pyrrolidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(imidazol-1-yl)-1-{2-[5-(1,4-oxazepane-4-carbonyl)thiophen-2-yl]pyrrolidin-1-yl}ethanone
• Synonyms: 4-({5-[1-(1H-imidazol-1-ylacetyl)-2-pyrrolidinyl]-2-thienyl}carbonyl)-1,4-oxazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.047844887
• LogD (pH = 7.4): 0.5122784
• Log P: 0.57165486
• Molar Refractivity: 102.9192 cm^3
• Polarizability: 39.011547 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.47
• LOG S: -2.94
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 4