1-(2-methylpyridin-4-yl)-4-[2-(methylsulfanyl)benzoyl]-1,4-diazepane

• ChemBase ID: 408721
• Molecular Formular: C19H23N3OS
• Molecular Mass: 341.47042
• Monoisotopic Mass: 341.15618337
• SMILES: C(=O)(c1c(SC)cccc1)N1CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: CSc1ccccc1C(=O)N1CCCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C19H23N3OS/c1-15-14-16(8-9-20-15)21-10-5-11-22(13-12-21)19(23)17-6-3-4-7-18(17)24-2/h3-4,6-9,14H,5,10-13H2,1-2H3
• InChIKey: ZPHQKHPDGPGLQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpyridin-4-yl)-4-[2-(methylsulfanyl)benzoyl]-1,4-diazepane
• IUPAC Traditional name: 1-(2-methylpyridin-4-yl)-4-[2-(methylsulfanyl)benzoyl]-1,4-diazepane
• Synonyms: 1-(2-methyl-4-pyridinyl)-4-[2-(methylthio)benzoyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.163416
• LogD (pH = 7.4): 1.3583636
• Log P: 2.6113527
• Molar Refractivity: 101.5373 cm^3
• Polarizability: 38.124393 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.25
• LOG S: -3.61
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3