5-(methanesulfonylmethyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyridin-2-amine

• ChemBase ID: 496699
• Molecular Formular: C18H22N2O3S
• Molecular Mass: 346.44388
• Monoisotopic Mass: 346.13511357
• SMILES: S(=O)(=O)(Cc1cnc(NCC2Cc3c(OCC2)cccc3)cc1)C
• Canonical SMILES: CS(=O)(=O)Cc1ccc(nc1)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C18H22N2O3S/c1-24(21,22)13-15-6-7-18(20-12-15)19-11-14-8-9-23-17-5-3-2-4-16(17)10-14/h2-7,12,14H,8-11,13H2,1H3,(H,19,20)
• InChIKey: XWGXOTITSSEKMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(methanesulfonylmethyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyridin-2-amine
• IUPAC Traditional name: 5-(methanesulfonylmethyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyridin-2-amine
• Synonyms: 5-[(methylsulfonyl)methyl]-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyridin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.50514
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.84472954
• LogD (pH = 7.4): 1.5857786
• Log P: 1.6167254
• Molar Refractivity: 96.5848 cm^3
• Polarizability: 37.098793 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.23
• LOG S: -3.63
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 5