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

• ChemBase ID: 528822
• Molecular Formular: C14H20N6O3S
• Molecular Mass: 352.412
• Monoisotopic Mass: 352.13175953
• SMILES: c1(nn(nn1)CCOC)C1CN(C(=O)Cc2nc(sc2)C)CCO1
• Canonical SMILES: COCCn1nnc(n1)C1OCCN(C1)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C14H20N6O3S/c1-10-15-11(9-24-10)7-13(21)19-3-6-23-12(8-19)14-16-18-20(17-14)4-5-22-2/h9,12H,3-8H2,1-2H3
• InChIKey: NEGVDZJRJSRDJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.64
• Polar Surface Area: 95.26 Å^2
• Rotatable Bonds: 6
• H Acceptors: 7
• H Donor: 0
• Log P: -0.51

JChem

• Molar Refractivity: 99.412 cm^3
• Polarizability: 33.063972 Å^3
• Polar Surface Area: 95.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.29539827
• LogD (pH = 7.4): 0.29675022
• Log P: 0.29676747