N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase编号: 857448
• 分子式: C14H24N4O4
• 平均质量: 312.36476
• 单一同位素质量: 312.17975527
• SMILES: n1c(onc1COC)CN(C(=O)CCN1OCCCC1)CC
• Canonical SMILES: COCc1noc(n1)CN(C(=O)CCN1CCCCO1)CC
• InChI: InChI=1S/C14H24N4O4/c1-3-17(10-13-15-12(11-20-2)16-22-13)14(19)6-8-18-7-4-5-9-21-18/h3-11H2,1-2H3
• InChIKey: ZAUVLTBJTQDAGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC传统名: N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(1,2-oxazinan-2-yl)propanamide
• 别名: N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(1,2-oxazinan-2-yl)propanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.01874187
• LogD (pH = 7.4): 0.019134007
• Log P: 0.019139009
• 摩尔折射率: 81.263 cm^3
• 极化性: 31.023443 Å^3
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.06
• LOG S: -2.74
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 8