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

• ChemBase ID: 369765
• Molecular Formular: C14H20N6O3S
• Molecular Mass: 352.412
• Monoisotopic Mass: 352.13175953
• SMILES: c1(n(nnn1)CCOC)C1CN(C(=O)Cc2nc(sc2)C)CCO1
• Canonical SMILES: COCCn1nnnc1C1OCCN(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)14-16-17-18-20(14)4-5-22-2/h9,12H,3-8H2,1-2H3
• InChIKey: HWTUXLOXHGAEMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.4586601
• LogD (pH = 7.4): -0.45731986
• Log P: -0.45730275
• Molar Refractivity: 99.5378 cm^3
• Polarizability: 33.07322 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: -0.59
• LOG S: -2.58
• Polar Surface Area: 95.26 Å^2
• Rotatable Bonds: 6