1-[2-(methylsulfanyl)benzoyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane

• ChemBase ID: 357975
• Molecular Formular: C19H23N3OS
• Molecular Mass: 341.47042
• Monoisotopic Mass: 341.15618337
• SMILES: C(=O)(c1c(SC)cccc1)N1CCN(Cc2ccncc2)CCC1
• Canonical SMILES: CSc1ccccc1C(=O)N1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C19H23N3OS/c1-24-18-6-3-2-5-17(18)19(23)22-12-4-11-21(13-14-22)15-16-7-9-20-10-8-16/h2-3,5-10H,4,11-15H2,1H3
• InChIKey: WQPUVNCRQDUNCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(methylsulfanyl)benzoyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-[2-(methylsulfanyl)benzoyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane
• Synonyms: 1-[2-(methylthio)benzoyl]-4-(4-pyridinylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.4633553
• LogD (pH = 7.4): 2.035749
• Log P: 2.3133354
• Molar Refractivity: 101.0599 cm^3
• Polarizability: 38.59306 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.4
• LOG S: -1.59
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4