N-(oxan-2-ylmethyl)-4-[(pyridin-2-ylsulfanyl)methyl]benzamide

• ChemBase ID: 453280
• Molecular Formular: C19H22N2O2S
• Molecular Mass: 342.45518
• Monoisotopic Mass: 342.14019895
• SMILES: C(=O)(NCC1OCCCC1)c1ccc(CSc2ncccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CSc1ccccn1)NCC1CCCCO1
• InChI: InChI=1S/C19H22N2O2S/c22-19(21-13-17-5-2-4-12-23-17)16-9-7-15(8-10-16)14-24-18-6-1-3-11-20-18/h1,3,6-11,17H,2,4-5,12-14H2,(H,21,22)
• InChIKey: HZRIXEBVKRZRRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxan-2-ylmethyl)-4-[(pyridin-2-ylsulfanyl)methyl]benzamide
• IUPAC Traditional name: N-(oxan-2-ylmethyl)-4-[(pyridin-2-ylsulfanyl)methyl]benzamide
• Synonyms: 4-[(pyridin-2-ylthio)methyl]-N-(tetrahydro-2H-pyran-2-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.9091015
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5331903
• LogD (pH = 7.4): 3.5363765
• Log P: 3.5364172
• Molar Refractivity: 98.4661 cm^3
• Polarizability: 37.765648 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.14
• LOG S: -4.38
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 6