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

• ChemBase ID: 504064
• Molecular Formular: C13H22N2OS
• Molecular Mass: 254.39158
• Monoisotopic Mass: 254.14528433
• SMILES: n1c(CN(C2CC(OCC2)(C)C)CC)csc1
• Canonical SMILES: CCN(C1CCOC(C1)(C)C)Cc1cscn1
• InChI: InChI=1S/C13H22N2OS/c1-4-15(8-11-9-17-10-14-11)12-5-6-16-13(2,3)7-12/h9-10,12H,4-8H2,1-3H3
• InChIKey: YHDYUMAKGZQFFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.7890271
• LogD (pH = 7.4): 0.97413045
• Log P: 1.670053
• Molar Refractivity: 71.568 cm^3
• Polarizability: 28.004553 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: 1.93
• LOG S: -1.7
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 4