1,1-dioxo-N-{2-[2-(pyridin-2-yl)ethoxy]phenyl}-1λ6-thiomorpholine-4-carboxamide

• ChemBase ID: 528023
• Molecular Formular: C18H21N3O4S
• Molecular Mass: 375.44204
• Monoisotopic Mass: 375.12527717
• SMILES: S1(=O)(=O)CCN(C(=O)Nc2c(OCCc3ncccc3)cccc2)CC1
• Canonical SMILES: O=C(N1CCS(=O)(=O)CC1)Nc1ccccc1OCCc1ccccn1
• InChI: InChI=1S/C18H21N3O4S/c22-18(21-10-13-26(23,24)14-11-21)20-16-6-1-2-7-17(16)25-12-8-15-5-3-4-9-19-15/h1-7,9H,8,10-14H2,(H,20,22)
• InChIKey: GMQRYHGGPKMHHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-dioxo-N-{2-[2-(pyridin-2-yl)ethoxy]phenyl}-1λ^6-thiomorpholine-4-carboxamide
• IUPAC Traditional name: 1,1-dioxo-N-{2-[2-(pyridin-2-yl)ethoxy]phenyl}-1λ^6-thiomorpholine-4-carboxamide
• Synonyms: N-[2-(2-pyridin-2-ylethoxy)phenyl]thiomorpholine-4-carboxamide 1,1-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.86758
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.46478218
• LogD (pH = 7.4): 0.64971
• Log P: 0.6527336
• Molar Refractivity: 98.089 cm^3
• Polarizability: 38.33183 Å^3
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.19
• LOG S: -1.78
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 5