3-(1,4-diazepane-1-sulfonyl)-N-(3-ethoxypropyl)benzamide

• ChemBase ID: 558722
• Molecular Formular: C17H27N3O4S
• Molecular Mass: 369.47898
• Monoisotopic Mass: 369.17222736
• SMILES: S(=O)(=O)(N1CCNCCC1)c1cc(C(=O)NCCCOCC)ccc1
• Canonical SMILES: CCOCCCNC(=O)c1cccc(c1)S(=O)(=O)N1CCNCCC1
• InChI: InChI=1S/C17H27N3O4S/c1-2-24-13-5-9-19-17(21)15-6-3-7-16(14-15)25(22,23)20-11-4-8-18-10-12-20/h3,6-7,14,18H,2,4-5,8-13H2,1H3,(H,19,21)
• InChIKey: WKNLPXHOKUTXTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,4-diazepane-1-sulfonyl)-N-(3-ethoxypropyl)benzamide
• IUPAC Traditional name: 3-(1,4-diazepane-1-sulfonyl)-N-(3-ethoxypropyl)benzamide
• Synonyms: 3-(1,4-diazepan-1-ylsulfonyl)-N-(3-ethoxypropyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.010644
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.4656518
• LogD (pH = 7.4): -0.7316281
• Log P: -0.005231357
• Molar Refractivity: 98.2627 cm^3
• Polarizability: 38.37458 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.25
• LOG S: -2.96
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 7