4-(1,4-oxazepane-4-sulfonyl)-N-pentylbenzamide

• ChemBase ID: 410127
• Molecular Formular: C17H26N2O4S
• Molecular Mass: 354.46434
• Monoisotopic Mass: 354.16132832
• SMILES: S(=O)(=O)(N1CCOCCC1)c1ccc(C(=O)NCCCCC)cc1
• Canonical SMILES: CCCCCNC(=O)c1ccc(cc1)S(=O)(=O)N1CCOCCC1
• InChI: InChI=1S/C17H26N2O4S/c1-2-3-4-10-18-17(20)15-6-8-16(9-7-15)24(21,22)19-11-5-13-23-14-12-19/h6-9H,2-5,10-14H2,1H3,(H,18,20)
• InChIKey: IXXQNARKWODMJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,4-oxazepane-4-sulfonyl)-N-pentylbenzamide
• IUPAC Traditional name: 4-(1,4-oxazepane-4-sulfonyl)-N-pentylbenzamide
• Synonyms: 4-(1,4-oxazepan-4-ylsulfonyl)-N-pentylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9875965
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7108719
• LogD (pH = 7.4): 1.7108719
• Log P: 1.710872
• Molar Refractivity: 94.3989 cm^3
• Polarizability: 36.845646 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.63
• LOG S: -4.03
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6