1-{2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase编号: 456705
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: c1(nc(no1)CCOC)C1N(C(=O)CCc2c(ncs2)C)CCCC1
• Canonical SMILES: COCCc1noc(n1)C1CCCCN1C(=O)CCc1scnc1C
• InChI: InChI=1S/C17H24N4O3S/c1-12-14(25-11-18-12)6-7-16(22)21-9-4-3-5-13(21)17-19-15(20-24-17)8-10-23-2/h11,13H,3-10H2,1-2H3
• InChIKey: QMMVSRJDXVRIJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC传统名: 1-{2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• 别名: 2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8029288
• LogD (pH = 7.4): 1.8033037
• Log P: 1.8033085
• 摩尔折射率: 95.5404 cm^3
• 极化性: 36.0158 Å^3
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.77
• LOG S: -2.52
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 7