4-(1,4-oxazepane-4-sulfonyl)-N-(pyridin-3-yl)benzamide

• ChemBase ID: 836612
• Molecular Formular: C17H19N3O4S
• Molecular Mass: 361.41546
• Monoisotopic Mass: 361.1096271
• SMILES: S(=O)(=O)(N1CCOCCC1)c1ccc(C(=O)Nc2cnccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N1CCOCCC1)Nc1cccnc1
• InChI: InChI=1S/C17H19N3O4S/c21-17(19-15-3-1-8-18-13-15)14-4-6-16(7-5-14)25(22,23)20-9-2-11-24-12-10-20/h1,3-8,13H,2,9-12H2,(H,19,21)
• InChIKey: ATWFOBGDRUPDHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,4-oxazepane-4-sulfonyl)-N-(pyridin-3-yl)benzamide
• IUPAC Traditional name: 4-(1,4-oxazepane-4-sulfonyl)-N-(pyridin-3-yl)benzamide
• Synonyms: 4-(1,4-oxazepan-4-ylsulfonyl)-N-3-pyridinylbenzamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.7419304
• Log P: 0.7423004
• Molar Refractivity: 95.3258 cm^3
• Polarizability: 36.527485 Å^3
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.2274685
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.71465695

供应商提供(Chembridge)

• Log P: 1.3
• LOG S: -2.94
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 1