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

• ChemBase ID: 857641
• Molecular Formular: C20H25N3O3S
• Molecular Mass: 387.4958
• Monoisotopic Mass: 387.16166268
• SMILES: S(=O)(=O)(N1CCNCCC1)c1cc(C(=O)NC(c2ccccc2)C)ccc1
• Canonical SMILES: CC(c1ccccc1)NC(=O)c1cccc(c1)S(=O)(=O)N1CCNCCC1
• InChI: InChI=1S/C20H25N3O3S/c1-16(17-7-3-2-4-8-17)22-20(24)18-9-5-10-19(15-18)27(25,26)23-13-6-11-21-12-14-23/h2-5,7-10,15-16,21H,6,11-14H2,1H3,(H,22,24)
• InChIKey: CCRRMVWHFXDVQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.089292
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6943958
• LogD (pH = 7.4): 1.0396279
• Log P: 1.7660246
• Molar Refractivity: 106.6366 cm^3
• Polarizability: 41.7127 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.92
• LOG S: -4.52
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4