ethyl 2-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]-1,3-oxazole-4-carboxylate

• ChemBase编号: 567242
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: n1c(N2CCN(c3cc(ncc3)C)CCC2)occ1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1coc(n1)N1CCCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C17H22N4O3/c1-3-23-16(22)15-12-24-17(19-15)21-8-4-7-20(9-10-21)14-5-6-18-13(2)11-14/h5-6,11-12H,3-4,7-10H2,1-2H3
• InChIKey: UHRNVDZMFRTPEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]-1,3-oxazole-4-carboxylate
• IUPAC传统名: ethyl 2-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]-1,3-oxazole-4-carboxylate
• 别名: ethyl 2-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.71752703
• LogD (pH = 7.4): 0.91247505
• Log P: 1.9654635
• 摩尔折射率: 90.9198 cm^3
• 极化性: 33.837887 Å^3
• 极化表面积: 71.7 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: 1.35
• LOG S: -2.76
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5