N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase ID: 486131
• Molecular Formular: C17H22N4O2S
• Molecular Mass: 346.44718
• Monoisotopic Mass: 346.14634696
• SMILES: c1(sc(nn1)Cc1c(C)cccc1)NC(=O)CCN1OCCCC1
• Canonical SMILES: O=C(Nc1nnc(s1)Cc1ccccc1C)CCN1CCCCO1
• InChI: InChI=1S/C17H22N4O2S/c1-13-6-2-3-7-14(13)12-16-19-20-17(24-16)18-15(22)8-10-21-9-4-5-11-23-21/h2-3,6-7H,4-5,8-12H2,1H3,(H,18,20,22)
• InChIKey: SRFCYLWFQFXIEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC Traditional name: N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}-3-(1,2-oxazinan-2-yl)propanamide
• Synonyms: N-[5-(2-methylbenzyl)-1,3,4-thiadiazol-2-yl]-3-(1,2-oxazinan-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.418743
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2883654
• LogD (pH = 7.4): 2.288056
• Log P: 2.288452
• Molar Refractivity: 96.5509 cm^3
• Polarizability: 35.974697 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.02
• LOG S: -4.3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6