1-[3-(2-ethylmorpholine-4-carbonyl)benzenesulfonyl]-1,4-diazepane

• ChemBase ID: 481325
• Molecular Formular: C18H27N3O4S
• Molecular Mass: 381.48968
• Monoisotopic Mass: 381.17222736
• SMILES: S(=O)(=O)(N1CCNCCC1)c1cc(C(=O)N2CC(OCC2)CC)ccc1
• Canonical SMILES: CCC1OCCN(C1)C(=O)c1cccc(c1)S(=O)(=O)N1CCNCCC1
• InChI: InChI=1S/C18H27N3O4S/c1-2-16-14-20(11-12-25-16)18(22)15-5-3-6-17(13-15)26(23,24)21-9-4-7-19-8-10-21/h3,5-6,13,16,19H,2,4,7-12,14H2,1H3
• InChIKey: WOCAGPOMMJSBCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-ethylmorpholine-4-carbonyl)benzenesulfonyl]-1,4-diazepane
• IUPAC Traditional name: 1-[3-(2-ethylmorpholine-4-carbonyl)benzenesulfonyl]-1,4-diazepane
• Synonyms: 1-({3-[(2-ethylmorpholin-4-yl)carbonyl]phenyl}sulfonyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.891171
• LogD (pH = 7.4): -0.15714721
• Log P: 0.5692495
• Molar Refractivity: 100.5192 cm^3
• Polarizability: 39.490143 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.54
• LOG S: -2.44
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 3