N-(2-{[(3-chlorophenyl)methyl]sulfanyl}ethyl)-2,7-dioxo-1,3-diazepane-4-carboxamide

• ChemBase ID: 405969
• Molecular Formular: C15H18ClN3O3S
• Molecular Mass: 355.83972
• Monoisotopic Mass: 355.07574013
• SMILES: C1(=O)NC(=O)CCC(N1)C(=O)NCCSCc1cc(Cl)ccc1
• Canonical SMILES: O=C1NC(=O)CCC(N1)C(=O)NCCSCc1cccc(c1)Cl
• InChI: InChI=1S/C15H18ClN3O3S/c16-11-3-1-2-10(8-11)9-23-7-6-17-14(21)12-4-5-13(20)19-15(22)18-12/h1-3,8,12H,4-7,9H2,(H,17,21)(H2,18,19,20,22)
• InChIKey: BIWIIZOOQUTJLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[(3-chlorophenyl)methyl]sulfanyl}ethyl)-2,7-dioxo-1,3-diazepane-4-carboxamide
• IUPAC Traditional name: N-(2-{[(3-chlorophenyl)methyl]sulfanyl}ethyl)-2,7-dioxo-1,3-diazepane-4-carboxamide
• Synonyms: N-{2-[(3-chlorobenzyl)thio]ethyl}-2,7-dioxo-1,3-diazepane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.495226
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.1992351
• LogD (pH = 7.4): 1.199201
• Log P: 1.1992354
• Molar Refractivity: 89.6418 cm^3
• Polarizability: 34.81005 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.91
• LOG S: -2.57
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 6