4-benzyl-3-ethyl-1-(pyridine-3-sulfonyl)-1,4-diazepan-5-one

• ChemBase ID: 444013
• Molecular Formular: C19H23N3O3S
• Molecular Mass: 373.46922
• Monoisotopic Mass: 373.14601261
• SMILES: S(=O)(=O)(N1CC(N(C(=O)CC1)Cc1ccccc1)CC)c1cnccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)S(=O)(=O)c1cccnc1
• InChI: InChI=1S/C19H23N3O3S/c1-2-17-15-21(26(24,25)18-9-6-11-20-13-18)12-10-19(23)22(17)14-16-7-4-3-5-8-16/h3-9,11,13,17H,2,10,12,14-15H2,1H3
• InChIKey: VUOLNQBEOZWYHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-3-ethyl-1-(pyridine-3-sulfonyl)-1,4-diazepan-5-one
• IUPAC Traditional name: 4-benzyl-3-ethyl-1-(pyridine-3-sulfonyl)-1,4-diazepan-5-one
• Synonyms: 4-benzyl-3-ethyl-1-(pyridin-3-ylsulfonyl)-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6563925
• LogD (pH = 7.4): 1.6564072
• Log P: 1.6564075
• Molar Refractivity: 99.8384 cm^3
• Polarizability: 39.518448 Å^3
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.55
• LOG S: -4.1
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 4