4-oxo-4-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]butane-1-sulfonamide

• ChemBase ID: 390738
• Molecular Formular: C15H24N4O3S
• Molecular Mass: 340.44106
• Monoisotopic Mass: 340.15691165
• SMILES: S(=O)(=O)(N)CCCC(=O)N1CCN(Cc2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1cccnc1)CCCS(=O)(=O)N
• InChI: InChI=1S/C15H24N4O3S/c16-23(21,22)11-2-5-15(20)19-8-3-7-18(9-10-19)13-14-4-1-6-17-12-14/h1,4,6,12H,2-3,5,7-11,13H2,(H2,16,21,22)
• InChIKey: ODYXTYNETAAJDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-4-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]butane-1-sulfonamide
• IUPAC Traditional name: 4-oxo-4-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]butane-1-sulfonamide
• Synonyms: 4-oxo-4-[4-(3-pyridinylmethyl)-1,4-diazepan-1-yl]-1-butanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.700972
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.2706003
• LogD (pH = 7.4): -1.6531467
• Log P: -1.3251135
• Molar Refractivity: 88.7165 cm^3
• Polarizability: 35.195858 Å^3
• Polar Surface Area: 96.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.98
• LOG S: -0.86
• Polar Surface Area: 96.6 Å^2
• Rotatable Bonds: 6