3-methoxy-1-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-1,2-dihydropyridin-2-one

• ChemBase ID: 562254
• Molecular Formular: C12H15N3O2S
• Molecular Mass: 265.3314
• Monoisotopic Mass: 265.08849774
• SMILES: c1(c(nns1)C(C)C)Cn1c(=O)c(ccc1)OC
• Canonical SMILES: COc1cccn(c1=O)Cc1snnc1C(C)C
• InChI: InChI=1S/C12H15N3O2S/c1-8(2)11-10(18-14-13-11)7-15-6-4-5-9(17-3)12(15)16/h4-6,8H,7H2,1-3H3
• InChIKey: OOBHOCYUFHVXQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-1-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-3-methoxypyridin-2-one
• Synonyms: 1-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-3-methoxypyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9270828
• LogD (pH = 7.4): 1.9270835
• Log P: 1.9270835
• Molar Refractivity: 72.1482 cm^3
• Polarizability: 26.33378 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.53
• LOG S: -2.44
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 4