1-[3-(azetidine-1-carbonyl)benzenesulfonyl]-2-methyl-1,4-diazepan-5-one

• ChemBase ID: 724618
• Molecular Formular: C16H21N3O4S
• Molecular Mass: 351.42064
• Monoisotopic Mass: 351.12527717
• SMILES: S(=O)(=O)(N1CCC(=O)NCC1C)c1cc(C(=O)N2CCC2)ccc1
• Canonical SMILES: O=C1NCC(N(CC1)S(=O)(=O)c1cccc(c1)C(=O)N1CCC1)C
• InChI: InChI=1S/C16H21N3O4S/c1-12-11-17-15(20)6-9-19(12)24(22,23)14-5-2-4-13(10-14)16(21)18-7-3-8-18/h2,4-5,10,12H,3,6-9,11H2,1H3,(H,17,20)
• InChIKey: QFIQWHMMAUZCEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(azetidine-1-carbonyl)benzenesulfonyl]-2-methyl-1,4-diazepan-5-one
• IUPAC Traditional name: 1-[3-(azetidine-1-carbonyl)benzenesulfonyl]-2-methyl-1,4-diazepan-5-one
• Synonyms: 1-{[3-(azetidin-1-ylcarbonyl)phenyl]sulfonyl}-2-methyl-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.374038
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.41016456
• LogD (pH = 7.4): -0.4101649
• Log P: -0.41016448
• Molar Refractivity: 89.7302 cm^3
• Polarizability: 34.84107 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.17
• LOG S: -2.07
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 2