N-(1,4-oxazepan-6-ylmethyl)azepane-1-sulfonamide

• ChemBase ID: 688802
• Molecular Formular: C12H25N3O3S
• Molecular Mass: 291.4102
• Monoisotopic Mass: 291.16166268
• SMILES: S(=O)(=O)(N1CCCCCC1)NCC1CNCCOC1
• Canonical SMILES: O=S(=O)(N1CCCCCC1)NCC1CNCCOC1
• InChI: InChI=1S/C12H25N3O3S/c16-19(17,15-6-3-1-2-4-7-15)14-10-12-9-13-5-8-18-11-12/h12-14H,1-11H2
• InChIKey: ZLHPHPZCQOWYTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,4-oxazepan-6-ylmethyl)azepane-1-sulfonamide
• IUPAC Traditional name: N-(1,4-oxazepan-6-ylmethyl)azepane-1-sulfonamide
• Synonyms: N-(1,4-oxazepan-6-ylmethyl)azepane-1-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.672663
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.7224815
• LogD (pH = 7.4): -2.603011
• Log P: -0.7807307
• Molar Refractivity: 74.631 cm^3
• Polarizability: 30.465725 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.49
• LOG S: -1.21
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 2