N-(1,4-dioxan-2-ylmethyl)-N-methyl-5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine

• ChemBase编号: 736182
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: n1c(onc1CC(C)C)c1cnc(N(CC2OCCOC2)C)cc1
• Canonical SMILES: CC(Cc1noc(n1)c1ccc(nc1)N(CC1OCCOC1)C)C
• InChI: InChI=1S/C17H24N4O3/c1-12(2)8-15-19-17(24-20-15)13-4-5-16(18-9-13)21(3)10-14-11-22-6-7-23-14/h4-5,9,12,14H,6-8,10-11H2,1-3H3
• InChIKey: LNAUAVJCNNMIJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-N-methyl-5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-N-methyl-5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• 别名: N-(1,4-dioxan-2-ylmethyl)-5-(3-isobutyl-1,2,4-oxadiazol-5-yl)-N-methyl-2-pyridinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.892262
• LogD (pH = 7.4): 2.9769843
• Log P: 2.9781845
• 摩尔折射率: 102.55 cm^3
• 极化性: 34.970264 Å^3
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.41
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 5