1-[4-(morpholine-4-sulfonyl)-1,4-diazepan-1-yl]-2-phenylethan-1-one

• ChemBase ID: 321196
• Molecular Formular: C17H25N3O4S
• Molecular Mass: 367.4631
• Monoisotopic Mass: 367.1565773
• SMILES: S(=O)(=O)(N1CCN(C(=O)Cc2ccccc2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(N1CCCN(CC1)S(=O)(=O)N1CCOCC1)Cc1ccccc1
• InChI: InChI=1S/C17H25N3O4S/c21-17(15-16-5-2-1-3-6-16)18-7-4-8-19(10-9-18)25(22,23)20-11-13-24-14-12-20/h1-3,5-6H,4,7-15H2
• InChIKey: BSAZENHUHGFGDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(morpholine-4-sulfonyl)-1,4-diazepan-1-yl]-2-phenylethan-1-one
• IUPAC Traditional name: 1-[4-(morpholine-4-sulfonyl)-1,4-diazepan-1-yl]-2-phenylethanone
• Synonyms: 1-(morpholin-4-ylsulfonyl)-4-(phenylacetyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.34678668
• LogD (pH = 7.4): -0.34678662
• Log P: -0.34678662
• Molar Refractivity: 95.4115 cm^3
• Polarizability: 37.90476 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.82
• LOG S: -2.49
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 2