N-[2-(pyrrolidine-1-sulfonyl)ethyl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide

• ChemBase ID: 681017
• Molecular Formular: C17H25N3O4S
• Molecular Mass: 367.4631
• Monoisotopic Mass: 367.1565773
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)CN1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(CN1CCOc2c(C1)cccc2)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C17H25N3O4S/c21-17(18-7-12-25(22,23)20-8-3-4-9-20)14-19-10-11-24-16-6-2-1-5-15(16)13-19/h1-2,5-6H,3-4,7-14H2,(H,18,21)
• InChIKey: YLKBCZWAJKSNKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(pyrrolidine-1-sulfonyl)ethyl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide
• IUPAC Traditional name: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]acetamide
• Synonyms: 2-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.059179
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7326703
• LogD (pH = 7.4): -0.23339234
• Log P: -0.22127251
• Molar Refractivity: 95.4545 cm^3
• Polarizability: 37.887405 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.84
• LOG S: -3.46
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5