N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)-1,2,5-thiadiazole-3-carboxamide

• ChemBase ID: 482236
• Molecular Formular: C21H22N4O3S
• Molecular Mass: 410.48938
• Monoisotopic Mass: 410.14126158
• SMILES: C(=O)(c1nsnc1)N(Cc1cc(OCC2COCC2)ccc1)Cc1ncccc1
• Canonical SMILES: O=C(c1nsnc1)N(Cc1ccccn1)Cc1cccc(c1)OCC1COCC1
• InChI: InChI=1S/C21H22N4O3S/c26-21(20-11-23-29-24-20)25(13-18-5-1-2-8-22-18)12-16-4-3-6-19(10-16)28-15-17-7-9-27-14-17/h1-6,8,10-11,17H,7,9,12-15H2
• InChIKey: FDDRKVLWKPAYPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)-1,2,5-thiadiazole-3-carboxamide
• IUPAC Traditional name: N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)-1,2,5-thiadiazole-3-carboxamide
• Synonyms: N-(2-pyridinylmethyl)-N-[3-(tetrahydro-3-furanylmethoxy)benzyl]-1,2,5-thiadiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.195731
• LogD (pH = 7.4): 2.2131624
• Log P: 2.2133896
• Molar Refractivity: 110.937 cm^3
• Polarizability: 41.970142 Å^3
• Polar Surface Area: 77.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.3
• LOG S: -3.37
• Polar Surface Area: 77.44 Å^2
• Rotatable Bonds: 8