1-[3-(4-methyl-1,2,3,6-tetrahydropyridine-1-carbonyl)benzenesulfonyl]-1,4-diazepan-5-one

• ChemBase ID: 463927
• Molecular Formular: C18H23N3O4S
• Molecular Mass: 377.45792
• Monoisotopic Mass: 377.14092723
• SMILES: S(=O)(=O)(N1CCC(=O)NCC1)c1cc(C(=O)N2CC=C(CC2)C)ccc1
• Canonical SMILES: CC1=CCN(CC1)C(=O)c1cccc(c1)S(=O)(=O)N1CCNC(=O)CC1
• InChI: InChI=1S/C18H23N3O4S/c1-14-5-9-20(10-6-14)18(23)15-3-2-4-16(13-15)26(24,25)21-11-7-17(22)19-8-12-21/h2-5,13H,6-12H2,1H3,(H,19,22)
• InChIKey: VIAMCLNIAHGSCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-methyl-1,2,3,6-tetrahydropyridine-1-carbonyl)benzenesulfonyl]-1,4-diazepan-5-one
• IUPAC Traditional name: 1-[3-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)benzenesulfonyl]-1,4-diazepan-5-one
• Synonyms: 1-({3-[(4-methyl-3,6-dihydropyridin-1(2H)-yl)carbonyl]phenyl}sulfonyl)-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.291993
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.1725388
• LogD (pH = 7.4): 0.17253841
• Log P: 0.1725389
• Molar Refractivity: 99.8016 cm^3
• Polarizability: 38.25427 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: -0.17
• LOG S: -3.12
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 2