N,N-dimethyl-2-(1,4-oxazepan-4-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-sulfonamide

• ChemBase ID: 655690
• Molecular Formular: C15H27N5O3S
• Molecular Mass: 357.47158
• Monoisotopic Mass: 357.18346075
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CN2CCCOCC2)CCC1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1CCCn2c(C1)cc(n2)CN1CCOCCC1)C
• InChI: InChI=1S/C15H27N5O3S/c1-17(2)24(21,22)19-6-3-7-20-15(13-19)11-14(16-20)12-18-5-4-9-23-10-8-18/h11H,3-10,12-13H2,1-2H3
• InChIKey: RWDCLHXLYZXUTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-2-(1,4-oxazepan-4-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-sulfonamide
• IUPAC Traditional name: N,N-dimethyl-2-(1,4-oxazepan-4-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-sulfonamide
• Synonyms: N,N-dimethyl-2-(1,4-oxazepan-4-ylmethyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-sulfonamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 104.6787 cm^3
• Polarizability: 36.87552 Å^3
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.4793663
• LogD (pH = 7.4): -1.347591
• Log P: -1.2715026

供应商提供(Chembridge)

• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 2
• H Acceptors: 5
• H Donor: 0
• Log P: -1.31
• LOG S: -0.99