2,8-dimethyl-4-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]quinoline

• ChemBase编号: 775321
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: n1c(c2c3c(nc(c2)C)c(ccc3)C)onc1CN1CCOCC1
• Canonical SMILES: Cc1cc(c2onc(n2)CN2CCOCC2)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C18H20N4O2/c1-12-4-3-5-14-15(10-13(2)19-17(12)14)18-20-16(21-24-18)11-22-6-8-23-9-7-22/h3-5,10H,6-9,11H2,1-2H3
• InChIKey: MJYLXWJJFPRVHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,8-dimethyl-4-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]quinoline
• IUPAC传统名: 2,8-dimethyl-4-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]quinoline
• 别名: 2,8-dimethyl-4-[3-(4-morpholinylmethyl)-1,2,4-oxadiazol-5-yl]quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7313926
• LogD (pH = 7.4): 2.8084266
• Log P: 2.809502
• 摩尔折射率: 102.4576 cm^3
• 极化性: 36.5678 Å^3
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.91
• LOG S: -3.04
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 3