2-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-6-methyl-1,3-benzothiazole

• ChemBase编号: 558359
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: c1(nc2c(s1)cc(cc2)C)N1CC(c2nc(no2)CCOC)CCC1
• Canonical SMILES: COCCc1noc(n1)C1CCCN(C1)c1nc2c(s1)cc(cc2)C
• InChI: InChI=1S/C18H22N4O2S/c1-12-5-6-14-15(10-12)25-18(19-14)22-8-3-4-13(11-22)17-20-16(21-24-17)7-9-23-2/h5-6,10,13H,3-4,7-9,11H2,1-2H3
• InChIKey: OKKRRAMMQFWNMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-6-methyl-1,3-benzothiazole
• IUPAC传统名: 2-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-6-methyl-1,3-benzothiazole
• 别名: 2-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-piperidinyl}-6-methyl-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.32123
• LogD (pH = 7.4): 4.3219438
• Log P: 4.3219533
• 摩尔折射率: 98.548 cm^3
• 极化性: 37.76013 Å^3
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.97
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 5