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

• ChemBase ID: 606077
• Molecular Formular: C18H24N4O3S
• Molecular Mass: 376.47316
• Monoisotopic Mass: 376.15691165
• SMILES: c1(sc(nn1)CCOc1ccc(cc1)C)NC(=O)CCN1OCCCC1
• Canonical SMILES: O=C(Nc1nnc(s1)CCOc1ccc(cc1)C)CCN1CCCCO1
• InChI: InChI=1S/C18H24N4O3S/c1-14-4-6-15(7-5-14)24-13-9-17-20-21-18(26-17)19-16(23)8-11-22-10-2-3-12-25-22/h4-7H,2-3,8-13H2,1H3,(H,19,21,23)
• InChIKey: SJLQFWVULLHKML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.420907
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.207941
• LogD (pH = 7.4): 2.2076342
• Log P: 2.2080283
• Molar Refractivity: 102.4905 cm^3
• Polarizability: 38.516315 Å^3
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.02
• LOG S: -4.52
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 8