N-ethyl-2,2-dimethyl-N-(1,3-thiazol-2-ylmethyl)oxan-4-amine

• ChemBase ID: 850035
• Molecular Formular: C13H22N2OS
• Molecular Mass: 254.39158
• Monoisotopic Mass: 254.14528433
• SMILES: n1c(scc1)CN(C1CC(OCC1)(C)C)CC
• Canonical SMILES: CCN(C1CCOC(C1)(C)C)Cc1nccs1
• InChI: InChI=1S/C13H22N2OS/c1-4-15(10-12-14-6-8-17-12)11-5-7-16-13(2,3)9-11/h6,8,11H,4-5,7,9-10H2,1-3H3
• InChIKey: FMBNKPFSAPLCOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2,2-dimethyl-N-(1,3-thiazol-2-ylmethyl)oxan-4-amine
• IUPAC Traditional name: N-ethyl-2,2-dimethyl-N-(1,3-thiazol-2-ylmethyl)oxan-4-amine
• Synonyms: (2,2-dimethyltetrahydro-2H-pyran-4-yl)ethyl(1,3-thiazol-2-ylmethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.90898436
• LogD (pH = 7.4): 0.863554
• Log P: 1.6617476
• Molar Refractivity: 71.4172 cm^3
• Polarizability: 28.00716 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.81
• LOG S: -2.45
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 4