6-{2-[1-(2-methoxyethyl)-1H-1,2,3,4-tetrazol-5-yl]morpholine-4-carbonyl}-2-methyl-1,3-benzothiazole

• ChemBase ID: 860609
• Molecular Formular: C17H20N6O3S
• Molecular Mass: 388.4441
• Monoisotopic Mass: 388.13175953
• SMILES: c1(n(nnn1)CCOC)C1CN(C(=O)c2cc3sc(nc3cc2)C)CCO1
• Canonical SMILES: COCCn1nnnc1C1OCCN(C1)C(=O)c1ccc2c(c1)sc(n2)C
• InChI: InChI=1S/C17H20N6O3S/c1-11-18-13-4-3-12(9-15(13)27-11)17(24)22-5-8-26-14(10-22)16-19-20-21-23(16)6-7-25-2/h3-4,9,14H,5-8,10H2,1-2H3
• InChIKey: JUDTZBYTSUTUBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{2-[1-(2-methoxyethyl)-1H-1,2,3,4-tetrazol-5-yl]morpholine-4-carbonyl}-2-methyl-1,3-benzothiazole
• IUPAC Traditional name: 6-{2-[1-(2-methoxyethyl)-1,2,3,4-tetrazol-5-yl]morpholine-4-carbonyl}-2-methyl-1,3-benzothiazole
• Synonyms: 6-({2-[1-(2-methoxyethyl)-1H-tetrazol-5-yl]morpholin-4-yl}carbonyl)-2-methyl-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.65756255
• LogD (pH = 7.4): 0.65810776
• Log P: 0.65811473
• Molar Refractivity: 111.7207 cm^3
• Polarizability: 38.42351 Å^3
• Polar Surface Area: 95.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -0.78
• LOG S: -2.68
• Polar Surface Area: 95.26 Å^2
• Rotatable Bonds: 5