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

• ChemBase编号: 845915
• 分子式: C18H24N4O5
• 平均质量: 376.40696
• 单一同位素质量: 376.17466989
• SMILES: n1c(noc1CNC(=O)CCN1OCCCC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1noc(n1)CNC(=O)CCN1CCCCO1
• InChI: InChI=1S/C18H24N4O5/c1-24-14-6-5-13(11-15(14)25-2)18-20-17(27-21-18)12-19-16(23)7-9-22-8-3-4-10-26-22/h5-6,11H,3-4,7-10,12H2,1-2H3,(H,19,23)
• InChIKey: ZAKJYDIHUYJBDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.537687
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.1140207
• LogD (pH = 7.4): 1.1145002
• Log P: 1.1145092
• 摩尔折射率: 108.8774 cm^3
• 极化性: 38.23871 Å^3
• 极化表面积: 98.95 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: 8
• 质子供体: 1
• Log P: 1.29
• LOG S: -3.05
• 极化表面积: 98.95 Å^2
• 可自由旋转的化学键: 8