N-(1,4-dioxan-2-ylmethyl)-2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-methylacetamide

• ChemBase编号: 520817
• 分子式: C14H20N2O5
• 平均质量: 296.319
• 单一同位素质量: 296.13722175
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N(CC1OCCOC1)C
• Canonical SMILES: CN(C(=O)Cn1cccc(c1=O)OC)CC1COCCO1
• InChI: InChI=1S/C14H20N2O5/c1-15(8-11-10-20-6-7-21-11)13(17)9-16-5-3-4-12(19-2)14(16)18/h3-5,11H,6-10H2,1-2H3
• InChIKey: WNPJFRMWUOBUES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-methylacetamide
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-2-(3-methoxy-2-oxopyridin-1-yl)-N-methylacetamide
• 别名: N-(1,4-dioxan-2-ylmethyl)-2-(3-methoxy-2-oxopyridin-1(2H)-yl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 16.298832
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.98077506
• LogD (pH = 7.4): -0.98077506
• Log P: -0.98077506
• 摩尔折射率: 77.149 cm^3
• 极化性: 29.16606 Å^3
• 极化表面积: 68.31 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: -1.13
• LOG S: -1.71
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 5