7-chloro-2-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-4-methylquinoline

• ChemBase编号: 717862
• 分子式: C20H23ClN4O2
• 平均质量: 386.87522
• 单一同位素质量: 386.15095368
• SMILES: n1c(onc1CCOC)C1CN(c2nc3c(c(c2)C)ccc(c3)Cl)CCC1
• Canonical SMILES: COCCc1noc(n1)C1CCCN(C1)c1cc(C)c2c(n1)cc(cc2)Cl
• InChI: InChI=1S/C20H23ClN4O2/c1-13-10-19(22-17-11-15(21)5-6-16(13)17)25-8-3-4-14(12-25)20-23-18(24-27-20)7-9-26-2/h5-6,10-11,14H,3-4,7-9,12H2,1-2H3
• InChIKey: YSBWTBLKTHCDSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-2-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-4-methylquinoline
• IUPAC传统名: 7-chloro-2-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-4-methylquinoline
• 别名: 7-chloro-2-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-4-methylquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.4602714
• LogD (pH = 7.4): 4.8766546
• Log P: 4.8858256
• 摩尔折射率: 107.0436 cm^3
• 极化性: 40.947758 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: 3.28
• LOG S: -4.82
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 5