2-(dimethyl-1,3-thiazol-5-yl)-1-{2-[1-(2-methoxyethyl)-1H-1,2,3,4-tetrazol-5-yl]morpholin-4-yl}ethan-1-one

• ChemBase ID: 856536
• Molecular Formular: C15H22N6O3S
• Molecular Mass: 366.43858
• Monoisotopic Mass: 366.14740959
• SMILES: c1(n(nnn1)CCOC)C1CN(C(=O)Cc2sc(nc2C)C)CCO1
• Canonical SMILES: COCCn1nnnc1C1OCCN(C1)C(=O)Cc1sc(nc1C)C
• InChI: InChI=1S/C15H22N6O3S/c1-10-13(25-11(2)16-10)8-14(22)20-4-7-24-12(9-20)15-17-18-19-21(15)5-6-23-3/h12H,4-9H2,1-3H3
• InChIKey: BUFPVEBPPGAVKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethyl-1,3-thiazol-5-yl)-1-{2-[1-(2-methoxyethyl)-1H-1,2,3,4-tetrazol-5-yl]morpholin-4-yl}ethan-1-one
• IUPAC Traditional name: 2-(dimethyl-1,3-thiazol-5-yl)-1-{2-[1-(2-methoxyethyl)-1,2,3,4-tetrazol-5-yl]morpholin-4-yl}ethanone
• Synonyms: 4-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-2-[1-(2-methoxyethyl)-1H-tetrazol-5-yl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.58122367
• LogD (pH = 7.4): -0.5793672
• Log P: -0.5793435
• Molar Refractivity: 104.2854 cm^3
• Polarizability: 34.816547 Å^3
• Polar Surface Area: 95.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -0.13
• LOG S: -3.07
• Polar Surface Area: 95.26 Å^2
• Rotatable Bonds: 6