4-(naphthalen-2-ylmethyl)-1-[2-(pyridin-4-ylsulfanyl)acetyl]-1,4-diazepan-5-one

• ChemBase ID: 397076
• Molecular Formular: C23H23N3O2S
• Molecular Mass: 405.51262
• Monoisotopic Mass: 405.15109799
• SMILES: N1(C(=O)CCN(C(=O)CSc2ccncc2)CC1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C(N1CCC(=O)N(CC1)Cc1ccc2c(c1)cccc2)CSc1ccncc1
• InChI: InChI=1S/C23H23N3O2S/c27-22-9-12-25(23(28)17-29-21-7-10-24-11-8-21)13-14-26(22)16-18-5-6-19-3-1-2-4-20(19)15-18/h1-8,10-11,15H,9,12-14,16-17H2
• InChIKey: QJUMSEKFQRYVLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(naphthalen-2-ylmethyl)-1-[2-(pyridin-4-ylsulfanyl)acetyl]-1,4-diazepan-5-one
• IUPAC Traditional name: 4-(naphthalen-2-ylmethyl)-1-[2-(pyridin-4-ylsulfanyl)acetyl]-1,4-diazepan-5-one
• Synonyms: 4-(2-naphthylmethyl)-1-[(4-pyridinylthio)acetyl]-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.83032
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9867417
• LogD (pH = 7.4): 2.087191
• Log P: 2.08868
• Molar Refractivity: 116.0012 cm^3
• Polarizability: 46.002907 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.06
• LOG S: -2.65
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 5